Transition dipole moments and refined molecular parameters for the ν2 band of ND2H

JOURNAL OF MOLECULAR

SPECTROSCOPY

129,86-98 (1988)

Transition Dipole Moments and Refined Molecular Parameters for the v2 Band of ND2H S. B. KARTHA, KULDIP SINGH, V. A. JOB, AND V. B. KARTHA Spectroscopy Division, Bhabha Atomic Research Centre, Bombay 400 085 India

Morethan 100 new lines in the v2band of ND2H have been measured by diode laser spectroscopy. The parameters of ND2H in the ground and y2 states have been refined by the simultaneous analysis of microwave, FTIR, and diode laser data. The intensities of several lines were quantitatively measured and from these the transition dipole moments were determined. The calculated wavenumbers and intensities of the stronger lines in the v2 band of ND2H are listed. o 1988 Academic Press, Inc.

INTRODUCTION

The parameters of the ground and u2 states of NH2D and ND2H molecules had recently been derived by Coudert et al. (I) from the analysis of the Fourier transform spectra of these molecules. We had independently derived (2) a slightly different set of parameters for NH2D by the simultaneous analysis of the microwave data (3, 4) and our diode laser data. Subsequently we had shown (5) that the parameters reported by Coudert et al. (I) resulted in large observed - calculated values for several microwave transitions (3, 4) and many v2 band transitions which we had earlier measured (2) by diode laser spectroscopy. By the simultaneous analysis of the microwave, FTIR, and diode laser data we were able to derive a set of parameters consistent with all available experimental measurements. A similar situation prevails in the case of ND2H also. The parameters reported by Coudert et al. (1) do not reproduce the microwave transition frequencies (3, 4) and a very large number of intense u2 band transitions are absent from the list of assigned lines given (e.g., the strongest line in Fig. 1). We carried out a preliminary simultaneous analysis of the microwave and FTIR data and derived a set of parameters for ND2H which was slightly different from that given by Coudert et al. (1). The two sets of parameters gave widely different calculated values for most of the strong lines that are not reported in Ref. (1). The other strong lines that are absent in the list in Ref. (I) are either blended lines or those in which I A Kc ( or I AK, 1 > 1. Such transitions are normally expected to be weak, but in this case, derive intensity through inversionrotation interaction. We have measured the wavenumbers of several transitions in the u2band of ND2H by diode laser spectroscopy, concentrating our attention on those lines which showed large differences in the values calculated with the two sets of parameters. By a simultaneous analysis of the microwave (3, 4), F’I’IR (I), and diode laser data a set of parameters consistent with all experimental observations has been obtained. The in0022-2852/88 $3.00 Copyright 0 1988 by Academic Press, Inc. All rights of reproduction in any form reserved.

86

TRANSITION

DIPOLE MOMENTS OF ND2H

87

tensities of several ND2H lines have been quantitatively measured and from these the vibrational transition moments have been derived. EXPERIMENTAL

DETAILS

The experimental details regarding the wavenumber and intensity measurements have been discussed earlier (2, 5). The standard lines used were those of NH3 (6, 7). NHzD (I, 2, .5), and previously measured lines of ND2H (I). A sample of deuterated ammonia with -70% deuteration was used for intensity measurements. The percentage deuteration was determined every day by monitoring the intensities of selected NH3 lines. In the case of a sample with high deuterium content, some amount of dilution by exchange with traces of moisture in the absorption cell is inevitable. It was required to flush the cell several times before consistent results could be obtained. By using a sample having deuterium content near the upper limit of the nearly constant ND2H concentration range (61-72% D) it was possible to minimize the errors arising from slight dilution of the sample. RESULTS AND DISCUSSION

Approximately 100 new ND2H lines were measured by diode laser spectroscopy and the parameters of the ground and v2 states were determined by a simultaneous analysis of the microwave (3, 4), FTIR (I), and diode laser data. A few of the assignments given in Ref. (2) were revised on the basis of our intensity calculations and, as in the case of NH2D, the assignments given for two pairs of levels, (Os330,0a33,) and (410 55, v:~O~~),had to be interchanged to make the ordering of the levels the same in a given submatrix pair with and without interaction. The wavenumbers of the ND2H lines measured by diode laser spectroscopy, their assignments, and two sets of 0 - C values (set I calculated with the parameters given in Table II and set II calculated with the parameters given in Ref. (I)) are given in Table I. It can be seen that the old parameters lead to large 0 - C values for many lines. The refined parameters are given in Table II. Watson’s (8) Hamiltonian (Sreduction, ZZZ’representation, phase choice as in Ref. (8)) has been used. In ND2H the a + s and s + a transitions are of Type C as in NH2D, but the s + s and a + a transitions are of Type B. The inversion components are coupled through rotation about the a axis. The submatrices which combine under Type C selection rules are identical in ZZZ’and ZZZ’representations. The submatrices which combine in ZZZ’representation under Type B selection rules will be the same as the submatrices which combine under Type A selection rules in ZZZ’representation. Similarly, the interacting submatrices for u-axis coupling in ZZZ’representation and b-axis coupling in ZZZ’representation are identical. Consequently, the selection rules given in Table III of Ref. (5) for Type A transitions and b-axis coupling in ZZZ’representation will be applicable to the Type B transitions and u-axis coupling in ND2H, provided the representation used is III’. The levels belonging to the sEf-aO- and SO+-aEsubmatrix pairs have nuclear spin statistical weight factor g, = 6 and those in the SE--aO+ and aE+-SO- submatrix pairs have g,, = 3 for even .Zvalues. The reverse is the case for odd .Zvalues.

88

KARTHA ET AL. TABLE I Wavenumbers and Assignments of NDgH Lines Measured by Diode Laser Spectroscopya II

K, Kc "

J

Ka Kc

o_c

Wave

,I...

J

”

Number

I

826al34 a931s645

a

:

ii1;55Li 6 0

6” 6

16 I7 s 9 s 15 5 15 5

8

s 14 s 14 * 7 5 7 : 1 7 : 7 13 a 13 a 8 a 1 a 7 I 10 a 15 a 15 s 8

0

6": : 1 4 l 2 7 7 7 7 6 t 2 4 7 7

1: 15 4 13 0 0 1 1 0 1 12 12 5 0 I

9 s a

6

3 5

SIO s 10

‘ 3 2

2

0

0

1: -3 1 4

17‘

a

5 5

5

0

: 3 1 14 0 7 3 13 2 13 1 6 6" 6

1 5 14 14 5 12 12 0 1

s 5 s 6 : 14 6 I 5 5 5

:

i

5

J

-i

i

2 -6

-2 1;

-1

-:

-3 -1 -7

aAll values are in and

-A -13 4 -," r:

4 1 6

-1 cm

14 -66

1; -88 161

*

6 4 5

:9" 113 163 -31 -10 -13

49 -107-11:

i

al0 SIO all

4: -36

500 49

:

so:I:63sg72 7 4 a 11 5 7 s 12 6 6

8

4:

-2 -2 3i 14 171 171

f 6" 6" Y : 12 6 5 2 2 11 11 a 12 3 5 6 1 : 7 6 6 0 a 6 3 6 a 9 1 14 15" a 14 1 19 0 14 a 14 7 0 6 0 a 7 71 : 71 7": i 1 0 6 1 5 7 I 6 5 BBos77 61la76: : 10 6 4 8 9 5 4 s 11 6 5 al0 5 5 5 11 4 7 a10 3 1 a10 1 9 s 9 0 9 10 295919 9 6 la 6 7 1 : 962a672 a 912a663 a 912~662 a 11 5 6 510 4 6 al2 6 7 all 5 6 a 11 6 5 ~10 5 5

.’ 8”

-6

3 -6 -3 -4

3

I 10 0 10

a

II 2 I -i

5

: 616SlO7 7 3 ‘ a 4 4 0 I 6 3 4 a 635S743 J 11 011 s 11 1 11 s 660a550 0 66la551 : 6613550 660~551 P 6‘5

x ,04

r: 6

o-c

I

160 -119 423 422

-I:: 76 I‘

-i 88

4: -21

5 165

2;: 19 -::

ana o-c

! "

,

J

512 all a12 SlO $10 311 Sll a11 ~12 112 a12 a12 a12 5 IO s1010 5 IO I 10 al3 PI1 a11 a11 s 12 312 112 a14 a12 513 s 13 5 13 a 10 a 10 al3 a 10 a 10 ~13 1 13 B 13 514 s 14 1 11 ", 1: * 11 d 11 PI2 a13 $14 Sllll Ill11 5 12 5 12 al3 a 12 a1211 a15 s 12 s 12 al4 a 12 a 12

I

I

I

K, Kc " 4 6 5 9 9 6 6 15 16 15 5 4 7 10

a 6 1 1 2 4 4

6 9 5 0 1 1 0 1 3 3 4 4 6 5 6

IO 10 6 n 6 6 a 6 6 7 16 6 6 2 11 3 11 10 I 10 0 16 10 0 10 1 6 6 2 11 3 11 5 9 4 10 10 2 lo 6 10 IO 9 6 6 10 10 6 11 7 12 12 9 12 12

9 ' 1 2 3 5 6 0 1 2 3 6 1 2 9 0 1 6 0 1

II corresp0na

.

J

11

.

I

K, Kc

Wave Number

10 11 9 9 10 10 10 11 11 11 11 11 9 9 9 9 12

3 5 4 6 6 1 1 6 6 6 4 3 6 9 9 9 9 5

6 6 7 1 2 3 4 5 6 6 a 9 5 0 1 0 1 7

950.0907 950.6169 951.1902 953.7365 953.1365 954.6603 954.9699 955.0525 956.9637 957.6270 951.9277 958.9736 960.2124 960.6002 960.6002 960.9036 960.9036 961.0762

1; 10 11 11 11 13 11 12 12 12 9

7 1 3 4 7 4 1 4 5 7 7 5 6 7 6 6 5 6 1 11 2 11 9 0 1

961.2110 961.3169 961.3666 962.5995 962.9966 963.0905 963.1227 963.6310 963.7496 963.7966 963.7996 966.2463

I 12 s 9 0 9 a 12 s 12

6 6 9 0 9 1 7 6 1 11

966.2696 966.3493 966.3493 971.2656 911.2903

: s a a a

:: 13 10 10 13

2 4 11 9 3 10 9 1 9 2 5 9

971.2903 911.4240 914.4163 914.4908 974.4906 974.5201

: a I a a a a a s s f J a B 0 5 s

;"o 11 12 13 10 10 11 11 12 11 11 14 11 11 13 11 11

1

5 5 a P s a s a 5 5 s s a a s s s ; s a 5 a a s a a * :

to

9 6 7 7 10 10 9 9 1 10 IO 6 11 11 6 11 11

2 1 4 5 6 0 1 2 3 6 1 2 9 0 1 6 0 1

974.5923 975.9034 975.9256 915.9679 976.1924 976.1924 911.2631 977.2637 971.3659 969.3110 969.3110 969.3564 991.4891 991.4691 991.5107 995.6935 995.6935

o-c x 104 I II 4

4:

-10

-‘6 -9 1: -4 1 7" 2 : 4 1 : -1: -10 -2 -12 -3 -: 2: 14 3 3 1: -5 2

2:: 221 65 145 -20 23 164 59 13 7:: 779 1115 1775 13 -152 -66 -15 19 -66

5:: -51 -19 25 10 -1005 -1005 16 -15 -15 65

-282

-2: 52 : 6 -13 -1055 -13 -1055 5 -36 -40 -;", -41 -9 -534 3 -31 7 329 9 1456 9 1456 266 -: 254 11 -71 6 -62 -a3 -3: 566 -6 2515 -6 2515 -166 I: 160 -1 160

the parameters in Table II

the parameters given in Ref.(l). respectively.

The intensity calculations were carried out as described in Ref. (5). The inversion energy levels of ND2H were calculated with a double minimum potential function (9). The calculated inversion energy levels are given in Table III. As in the case of NH2D the rotational and inversion partition functions were calculated by direct summation and the vibrational partition function calculated in the harmonic approximation. Empirical expressions for the rotational partition function (average value of the s and a components in the ground state) and the vibrational partition function, including the inversion contribution, valid for the range 200-600 K are given below: en(T)

= 1082.5 + 8.0893(T - 200) + 1.0068 X 10-2(T - 200)2 - 7.078 x 10-6(T - 200)3 + 7.681 x 10-9(T - 200)4 - 4.800 X lo-12(T - 200)5

(1)

TRANSITION

89

DIPOLE MOMENTS OF ND,H TABLE II

Parameters of ND2H Derived from the Combined Fit of Microwave, Diode Laser, and FTIR Data” Y* state

Ground state Parameter Symmetric

TI,

0.1707424(10)

810.226770(41)

819.564797(43)

5.34415351(756)

5.34379960(759)

5.31235631(454)

5.29559473(434)

7.44570553~107)

7.44463515(97)

7.52863642(588)

7.47793327(526)

3.75304186(770)

3.75331528(769)

3.70455104(3281

3.71771230(331)

3.318720~598)

3.303932(525)

3.766095(1080)

-4.485559(8440)

-4.462996(8120)

-6.086008(16900)

1.569185l11300)

1.559567~11100)

3.079114(20200)

1 .a64661

1.115049(139)

1.409869(9231

1.100873~834)

x 107

0.933422(5230) -2.317364(30500)

-0.516364(18600)

-1.292207(33500)

-0.403826(3?40)

-0.392357(3680)

-0,687892(3480)

h‘

0.249206(2920)

h:

-0.044801~5910)

0.253372(2810)

Y

“All in b

values are parentheses

Constrained

in

0.11783761129) -1.219435(32600) 0.245134(3740)

O.ob

3.52784(10700)

Bx = B. the

units

By = A and Bz = C. The standard of

the

last

digit

deviations

given

quoted.

value.

= 2.00485 + 1.8723 X 10-4(T-

x lo+(T-

0.224887(2600) -0.0?3560(2160)

0.684296(13000)

in cn -1 are

1.120985(53600) -0.23408813410)

-0.090671~27600)

O.ob x lo1

0.362084(46000) -1.677753(92400)

0.433755(2910)

-0.051531(1020) 0.1043558(539)

=J UK

0.271189(4710)

2.729197(56000)

-0.508650(19800)

aa

Q”(r)

0.632842(3370) 1.675394(16600)

(4100)

-0.568722(882)

-1.663923(7710)

1.699193(18000)

:K

-0.640275(469)

-0.538286(274)

0.653230(3410)

*KJ

3.124289(605) -4.309201(1760)

1.122532(151)

-1.716699(8080)

‘JR

Antisymmetric

O.ob

-0.540206(2461

“J

Symmetric

Antisymmetric

200)3

-

200) + 2.0139 X 10-6(T-

1.1535 x lo-*‘@--

200)4

+

200)’ + 5.7713

9.315 x 10-*S(T-

200)5.

(2)

The measured intensities of 33 lines in the v2band of NDZH along with the calculated values with and without inversion-rotation interaction are given in Table IV. The

TABLE III Calculated Inversion Energy Levels (in cm-‘) of NDzH v=o

v=l

v=2

v=3

v=4

5

0.0

810.227

1439.32

1989.99

2784.99

a

0.1707

819.565

1571.57

2351.96

3243.03

90

KARTHA ET AL. TABLE IV Observed and Calculated Intensities of NDzH Lines”

. v

. . J ‘$ K,: ”

%AL

_ )’ K- K- Yavenyber s c

lfln

1

TemplKl

Intensity~cm-zstm-‘~ OflS CAL II CAL I

I and CAL II refer to calculated intensities with and with-

out inversion-rotationinteractioqrespectively.

Transitions

which are relatively sore sensitive to interaction are

marked

with asterisks.

transitions which are relatively more sensitive to inversion-rotation interaction are marked with asterisks. The effect of the interaction on the intensities of ND2H lines is not as pronounced as in NH*D. The intensity calculations were carried out with the values of the vibrational transition moments derived by a least-squares fit of the measured intensities. The derived values of the vibrational transition moments and the total band intensities with and without interaction are given in Table V. The corresponding values for NH2D are also given in Table V for comparison. In both cases there is a net transfer of intensity from a + s and s + a transitions to s + s and a * a transitions as a result of the interaction. The total u2 band intensity (sum of the four components) is, however, unaffected by the interaction. Koops et al. (10) had predicted the v2 band intensity of NH2D and ND2H as 92 and 97 km mole-‘, respectively. Our observation, however, is that the v2 band intensities of NH3, NH2D, ND2H, and ND3 are in the decreasing order. As in NH3 and NH2D, the s f a transition dipole moment in ND2H is a little larger than the a + s transition moment, and as in NH2D, the a + a transition moment is larger than the s + s transition moment. The calculated wavenumbers, intensities, and lower state term values of ND2H lines having intensity greater than 0.05 cm-’ atm-’ at 295 K are listed in Table VI. Comparing this table with Table V of Ref. (I), it can be seen that several strong lines are missing in the latter. The observed lines given in Ref. (I) which are absent in Table VI are all weak lines having intensity < 0.05 cm-* atm-‘.

TRANSITION

91

DIPOLE MOMENTS OF ND2H TABLE V

Transition Dipole Moments and Total Band Intensities (at 295 K) for the v2 band of NDZH and NHJY Total Transition Dipole Moment(debye)

Band

Intensities

(km mol.‘1 Without Interaction

With Interaction

NLLp a+5

0.19392(75)

35.73

37.60

s+a

0.19744(56)

36.50

38.50

s+s

0.0576(17)

5.21

3.27

a-a

0.0604(13)

5.59

3.64

83.03

83.01

0.21179(74)

45.94

49

0.22245(64)

Total NH2D a-s s-a 5

l

5

a-a

88

49.38

53.71

0.0613(11)

8.09

4.07

0.0634(9)

8.70

4.43

112.11

112.09

Total

aNH2D values

are

from

parentheses

are

in

Ref.(l).

the

units

The of

the

standard least

deviations significant

given digit

in

quoted

The observed and calculated spectra (929.8-930.1 cm-‘) of deuterated ammonia with 69.5 and 63.5% D are shown in Fig. 1. The ND2H concentration is 44.2% at 63.5 and 69.5% D, whereas the maximum value of 44.4% is at 66.7% D. The parameters given in Tables I and VI of Ref. (5) and in Tables II and V of this paper were used to generate the spectra of NH2D and ND2H, respectively. Various authors have reported slightly different values for the v2 band transition dipole moments of NH3. We have used a value of 0.248 D given by Nakanaga et al. (II) for the s + a transition, which is based on a large number of intensity measurements, in preference to a more recent value of 0.244 D reported by Beckwith et al. (12), for calculating the NH3 spectrum. ND3 lines have not been included since the lines expected in this region are very weak high J transitions and the parameters of ND3 are not known with sufficient accuracy to predict the positions of these high J transitions. The fact that it is possible to obtain a realistic simulation of the spectrum of partially deuterated ammonia in the v2 band region with the independently derived parameters of NH3, NH2D, and ND2H shows that the parameters are indeed reliable. Urban et al. (6) have pointed out that the calculated line positions of NH3 can serve as good wavenumber standards in the infrared region. For this purpose a partially deuterated sample of ammonia would be even better than pure NH3, since the prominent gaps in NH3, especially in the P- and R-branch regions, are filled with NH2D

92

KARTHA ET AL. TABLE VI

Y?Band of NDIH: Calculated Wavenumbers (in cm-‘), Intensities (in cmm2atm-’ at 295 K) and Lower State Term Values (in cm-‘)

: ;y ; ; : Sll 310 P 10

5 a

7 2 3

7 a10 n 9 9

3

L 1 a 11 3 8 s 10 19 SlO 6 ‘ r9s2s1092 316 2 a a10 7 4 i 1, 4 7 a 11 5 6 a 9 9 0 s973a10 s912s1oa2 91% 3 7 li a10 5 6 910 5 S a 10 2 9 ;19alrlo9l 39 S‘S107 310 k 6 a10 3 e 9963 P 10 4 7 P9 1911029 6 6 n1a 6 % 0 : 9 2 8 9 7 3 :972slo%2 1918alo P955alo65 s9 3ta104

1;

10

a12 a11 a II Ill a10,o $12 a11 011

: 9 * 9

a11 011 512 s12 r10,o a,, il 511 Ill Sll

s i i

i

Ill 011 a1073 511 9 9

s a10 610

9

2711037 4 6 511 9 64 ~1074 ',9; ',1;;:

a10 P I a il 5 I

99

3 1 8 9 4

‘ 2 7 3

8

%

,

S 6

7 6 0

%3 1

7

: 6 3

: 5 9 3 6 8

5 4 5

7

9 9 3 8

I 0 6 3

2

8

8

2

5

6

(Iaos990

863S973 6fi?S97i

36SlO46 * 9 0 9 0945a105s a 9 2 8 a918rl028 19,6 9 3 7 : 9 s 4 a "::::z:: ";;::19":: J 81.YS928 : n 0 8 s 8 5 3 9 8 s 3 * 7 7 I,

; i :

5

1

s::62:1056 : atla961 s9

1 7" 2

8

6

i

0

2 1 17s

1'::::9':: 9%36S946 a%s?s972 9 3 : 9 4

6 5

31019 91038 9105 110 SlO

4 6

6 7 4

1 t J

91% 9 6 9 6 a %

; 1

“, “, j 9

SIO 910

2

4 5

3 4 I

7

6 5

,” ::::i::

s762a672 S761PB71

: 0s4pg9:: :

6 % % 6

5 4 45.954 5 3 4 4

: t : 7 1 75 :751s%62

:

: 0 3

* 8 i 8

a

s

I 3

9

9

6

s

3 5

a ‘B‘B : : I

6

s

9

6

8

6

2

0

3

e

606s918 6 21,937

:Blts

9

1

7

661.18661 663.86122 664.46391 665.00637 666.61137 611.54623

611.83956 612.10449 672.51)676 6?2.907%9 675.02064 615.16699 6?5.55%79 676.32112 676.53829 677.95436 618.52411 678.53133 679.03932 679.81132 600.10986 6%0.99419 6%1.29951

681.64699 687.339%?

682.33337 6%2.38764 682.52906 602.96536 683.42112 sai.0659i

665.00594 665.59061

SOS.62634 685.63616 68S.67768 666.22640 687.47590 688.11136 68.9.46647 6%8.4614S 666.49372 6%9.22350 689.86319 690.10623 691.70137 691.70138 692.25633 697.29646 692.60503 693.43763 693.129%7 694.30146 694.39362 694.%7810 695.19980 695.62119 695. SS%OO 695.65934 696.30912 696.32990 696.55263 696.S6457 696.64lS3 697.440?3 698.38112 696.38119 698.51562

698.16578 699.40911 699.08217 699.90782 699.93331 100.0363% 700.70905 ?00.94012 102.04133 702.12763 702.13397 703.64539 104.23606 704 74365

_. .___

704.86869 105.27231

705.33927 7OS.63928 705.63938

106.15501 706.35310

106.39060 706.40296 707.21439 787 ‘7976

0.051

0.052 0.051 0.061 0.067 0.060 x: 0.069 0.056 i:“o::

i:Ei 0.056 0.001 0.117 0.057 0.096 0.053 0.087 O.Oi8

::::;:: 653.652 791.753 621.216 6‘1.0,7 164.636 666.723 666.126 663.146

752.675

0.077 i::;: :::::

:50::::: 649.164

0.092 0.071

0.077 0.153 0.112 0.056 0.114 0.056 0.122 0.136 0.143 0.00s

0.177 0.069 0.051 0.053

0.116 0.149

0.075 0.104 0.192 0.062 0.014 0.067 0.05%

0.116

0.016

0.070

0.127 0.173 o.on1 0.140 0.074 0.054

0.106 0.166

0.067 0.260

i: ::; 0.174 0.10% 0.186 0.105 0.102 0.159 0.161 0.051 0.222 0.292 0.144 0.010 0.151 0.205 0.071 6.192 0.767 0.121 0.254 0.312 6.140 0.113 0.056 0.180 0.090

17

687.593 401.394 640.641

640.641 571.215 666.612 666.615 s21.110 615.095 555.313 585.243 595.203 595.204 553.906 102.966 646.953 649.014 640.738 640.736 555.072 555.009 511.047 461.279 594.146 571.073 520.966 S89.131 :::::("z 595.090 595.091 553.116 S70.649 399.396 399.365 521.146 :m:;:; 511.233 434.406 434.100 491.392 554.946 464.166 554.964

516.922 594.029

495.611 461.021 470.746 470.74% 521.146 ::::::: 521.052 491.218

478.769 511.118

511.11%

636J946 4

r117a821

ItI

4

:::::i:: a 761s871 P 6269936 5 7 4 a044r954

7893::::: 764.129 796.035 615.432

116.913 723.322 615.375 733.946 649.123

0.108

a

::::::;

132.057 836.750

4

s

a

‘::::“‘” : 73Sb84S s7160*26 =::;:::A : 6351945 1 7 4 a 7531863 a 7 s 0 1 2 9657P162 s 6 s P 1 4 J 7 3 a 1 4 =:i::::: : 1351845 r66l?rttl 66ostto : 6 4 a 1 2 P 7 4 76:63:7s3 6421152 : 6423753 r743aBs4 ~6161726 I 6 0 I 6 3 6251735 : 7 2 6 5 :65lstsl al341644 ‘16151725 I 6 3 955lPS6, 5506660 i643.752 I 6 2 as34r143 6436153 9 1 :

3

B

5

4

6

5

3

3

s

6

5

4

2 s

I a

8 6

6 3

2 5

1 4 4 4

a a 1 s

7 E B 6

6 5 4 5

1 3 4 4

3 6 3

s 4 f

7 8 6

5 3 5

2 6 3

6

2

6

6 4

P a

7 1

1 4

6 4

5 2

s I

6 7

3 6

5 2

3

4 9

‘i:::::: : s42ats3 542~652 : s4ls6sl 110 P 10

,

1

a s

7 10

4

3

3 0

4 10

: : :

435.917 435.964 399.23% 399.774

: 0 a

134.264 433.9SS

:

5 9 5 4 4

711.97006 713.06163 113.20461 714.21112 714.SO366 715.55406 715.99913 716.03501 116.85540

718.96140 716.52091 719.2811% 719.32631 719.51606 719.7572%

719.7579s

719.90496

719.97380 120.17373 720.22036 720.67606

720.81011 121.35246 721.60841 722.52089 122.64649 123.28769 723.16614 721.79336 724.20110 124.74299 724.tss31 725.21464 725.55153 725.773!6 125.77669 726.13866 726.38489 126.67731 128.66099 729.16591 129 -35402

129.62365

61,

0

II

616st26 : 606s716 062SS735 P634L744 r533ss42

a

710.%7329 711.27651 111.53910 ?11.%9071 711.93336

711.96953

:

':::',"6:: 1 ~550~660 6 15 : 6 3 I 5 15 I % 4 0 S 3 sso5ns15

107.66764 706.63615 109.59068 709.63061 709.64916 109.85116 710.04496 710.012%2

3 4 2

4 1 0 9 4 : 4 4oa550 0 :: 3 5 3 3 t26r617 827a91a S 3 3 72Sa%36 311541 4

II 6 a a a

72 74 6 9 6

f 6 a10 6 : s

2 3 4

5 1 5 5

S 3 5 6 2

2 10 1 1

I a a

S 6 6

51 3 4

3 2

I

6

4

3

129.66940 730.04562 130.21464 730.67746 732.10136 732.23166 732 -44669 732.74970 732.60251 734 .a3325 134.04166 734.04565 t34.0%473 735.1so94

735.30126

735.52964 735.60763 135.666S3 735.63165 736.83665 737.10502

737.45384 736.6560s 738.66460 738.64437 738.65533

139.76151 739.BO640 739.96010 740.23499 741.39900 741.7ts37 142.09323 742.69639 743.63200 744.01195

L!:::: ::::i::

0.15%

0.019

0.141 0.2%6 0.110 0.266 0.115 0.256 ::::: i:::: 0.405 0.127 0.063 0.136 0.312 0.172 0.223 0.425 0.065 i:;:: EL::: 0.164 0.396 0.196 "0:::: "0::'5: :::"I: 0.111 0.069 0.111 0.222 0.206 0.180 i:::: 0.219 0.366 i:::: 0.576 0.281 0.115 0.504 i:::: :::55: "0:::: ::::: 0.051 0.234 i:::: 0.156 0.093 0.509 0.280 0.563 0.190 0.234 0.296 0.050 0.245 0.150 0.416 ::::: 0.061 0.261 0.261

0.010

i:::: “D:;:: ::302g: 0.055 0.065 0.216 0.05‘ 0.140

324.635

324.191 470.622 470.624 460.1166 406.593 495.494 355.130 406.03 381.106 ::::;;: ::i:::: 406.476 ::::::: 375.109 :::::ii 408.143 369.546 ::::::; 324.631

360.915 395.691 395.696

331.504 3S4.966 408.021 331.18% :::

: :::

::::05:: 251.734 251.593 306.552 263.559 374.969 ::i:::: 369.413 ::::::i WE ::::::: ::::::: 435.629 331.504 306.420 ::::::: 265.413 520.314 ::::::: 263.414 Z::: 240.93a :;::::7" 261.400 ::i:::: 461.021 242.302 :;:::3g:

296.164 240.605 ::5”:::: 265.261 435.611 :“o::::: 209.230 209.079 221.622 242.302 324.631 E:E ::::::6”

TRANSITION

93

DIPOLE MOMENTS OF ND2H

TABLE VI-Continued

, ”

I

J

I

I

.

KaKc'

.

J

.

I

Ka Kc

432a542 : a : : s

::::,":4 4 3Ii1541 515,625 505~615 4 31,542 1

0

1

11,606 532a643 6 1 II 423~533 514,624 414a524

2

s

6

I

6

a

5

0

5

7 : a : I a a a P 0 9 : : a : :

4:1",::: 4 4409550 5 2 3 404a514 ::::::2" 7161627 4 13 432r541

: P

s

5 5

7 2 3 3 2 4

':::::" : 4 2 2 1321143, 3131423 : s::::::: ~505~616 S515S606 3031413 : 532~624 13s422 : : 0 6 s616a721: r331s441 330,440 : 312~422 a:;:.',":5 a ':f;:"I: a S22IS330 s 2 21s 2 2 0 : 3 21 313: : 220,331 :

4 '""::: 4 3: I : 505:;:: a515s606

3

2

3

3

4

2

a

5

4

2

P

4 7

4 2

0 5

a a a 1 5

B": 7 6 5 4 5

3 3 3 31 2

s

5

14

5

5:

8" 4 4 3 4

2"

: :

745.61470 746.94950 141.32056

“0:::: 0.091 0.293

745.63409

749.32064 740.47234 740.45557 746.65166 740.76631 749.25025 749.63670 745.95333 751.50113 752.66635

: '::::: I 4 2 2 2,lS 2 0 2 5 6 4

: ::::::: s IO 6 4 ,30354,4 a;;;:;;0 a

753.12023 753.23231 753.43267 753.70706

753.72539 753.73097 753.92570 753.56554 754.09171 754.45334 754.90733

754.99112 755.49621 756.14510 756.69906 757.22077 757.22931 756.13902 758.23445

750.23749 756.26712 759.23256 759.56375 759.96737

760.53991

760.71946

a

a

7

4

3

2

3 3 4 4

3 3 3 2

I 0 1 3

9

p:30::624 : 212r::: :

“0:;:: 0.531

753.10309

:::t5'" 7439035 422~533 606?1711

7, 6 4 5 2 4 2 3 2 414, 322~432 4 0

6

1 a a 110

5 3 3 5

14 2 I2 7 13

1 2

I

744.20666 744.31754 744.56356 744.76666 744.70630 745.16955 745.22076 745.62905

147.57906 747.64090

a

a'::I:::: 4 3 I : 331s441 'i 3 3 0 :;;;: a s a a s

v

761.67513 761.73958 761.96690 762.02675 762.25512 762.55587 762.56553 763.00775 763.12299 763.66626 765.15061 766.12613 766.41567 767.34197 766.25452 766.31655 766.66767 766.61367 766.67456 769.01290 769.49611 769.71040 769.73192 770.04153 770.69106 771.07513 771.40167 771.56174 771.60777 172.36665 772.55501 773.66732 774.72605 776.36459 116.52420 776.63902

777.06900 177.06257 777.22056 177.54560 777.73099 777.94172

0.637 0.159 0.316 0.134 0.050

“0:::: 0.071 0.711 0.363 0.626 0.391 0.059 "0:::: "0::::

0.126 0.603 0.054 0.246 0.116 0.059 0.231 0.149 0.664 0.405 0. IO4 0.114 0.057 0.056 0.071 0.400

0.109 0.41e 0.651 0.204 0.054 0.100 0.357 0.356 0.461 0.334 0.075 0.065 0.129 0.245 0.053 0.113 0.067 0.135 0.393 0.650 0.292 0.102 0.071 0.063 0.304 0.323 0.104 0.770 0.707 0.242 0.115 0.132 YE 0.150 0.075 0.091 0.502 0.257 0.061 0.770 0.126 0.740 0.560

E' 164.612 219.634 247.166 194.936 197.996 197.575 164.462 266.752 286.797 240.936 356.675 164.776 715.727 146.224 109.230 209.079 209.065 ::::::: 257.575 166.126 324.935 157.695 164.936 166.226 164.462 374.569 164.630 226.533 226.530 164.606 164.612 137.6011 137.640 261.550 266.572 266.971 296.529 219.961 164.630 119.262 ::B6:jo:: 144.946

191.575 ::;::I’:

119.431 102.168 157.730 116.216 171.729 111.717 95.696 215.661 106.627 276.709 226.706 137.652 137.665 106.627 196.156 119.431 197.736 116.216 61.134 61.070 61.265 119.262 102.007 60.939 124.396 124.355 116.364

I:!:E 215.727 99.522 66.313 157.695 106.466 145.106 69.009 61.930 555.069 "0:::: 66.152 410.746 oD:oO65: 649.123 0.061 64.571 0.121 61.265 0.726 Bg::::: 0.119 61.134 0.096

.'J'K;K;"'J'K;K;

:a ::oa33 5 2::

4 0 4 : 312.42: a 4, 4 ~3211413 955r963 : 212,322 753r761 : 65Ia661 752~162 : s::::',;: f 1, I :1: :

7 2

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a963s913

: 2 1 :

: 6

:::::4 s 542a5:: P 3 I 3 5 4, : 101:2, 735s14 : 6471652 ::::::: 5241532 2 2 6261635 : 14 625,633 r: 044,653 1321,413 I 6543662 ,I0 5 a 6 5 752,162 : 533a541 a 7 3 s533a542 2 11s : 4 3 ~615~624 ~524~533 a9541964 a 11 J 4 3 423r43, : s ::2,54

2

a

3 6 5

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5

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1 5 5

12

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::::: 5 a10

a7020312 663,671 : 702?r313 744,752 : 7 4 4

v

s

a

:

: :

: : : s a : :

: i 202a313

: s

0.160 0.061 0.055 0.456 0.097 0.076 0.051 0.094 0.113 0.514 0.065 0.057 0.053 "0:::: 0.050 o.oso 0.266 0.058 i:::: ::"o:: I (‘7 0.113 0.062 0.057

_.

og:% 0.116 0.053 0.063 0.062 0.075 0.050 0.066 0.054 0.126 0.109 0.110 0.072 0.074 0.095

a

3

12

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7

5

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5 2

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::::6" 633,642 4 0 4 643,651 635J644

J

:::s550 2,2::::

6240::: 3 2, 2 12: 6 3 4 22,431 1: 15 : 1: 000s,11 5 3 3 4 22r432

::o":: 0.060 0.259 0.166 0.075 0.612 0.069 0.062 0.126 0.061 0.,6, 0.066 0.702 0.067 0.169 0.056 ::::: 0.061 0.163 i:;:: 0.065 0.076

743a752

: s

0.076 0.095

3

i7‘3.753 I I," 0" '0"

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0.339

0.062 0.050

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:::65: 0.127 0.062 0.432 0.093 0.115 0.053 0.251 0.200 i:::: 0.056 0.068 0.,63

E'

2: E

157.575

124.570 102.166 124.527 55.666 521.146 66.152 360.796 255.372 360.766 39.502 435.917 39.029 310.492 616.643 263.414 66.049 35.662 649.014 SS4.946 61.764 470.624 52.317 331.617 331.075 265.473 64.742 209.230 84.595 209.224 32.756 306.420 265.414 146.065 242.302 '66!:&! 374.969 331.504 221.474 406.027 59.522 435.625 615.095 295.187 360.650 164.936 310.356 164.462 52.040 137.640 215.727 164.630 520.555 36.665 137.606 119.431 39.502 164.606 69.009

:92:tzg: 406.593 331.166 '::::i: 265.320 369.413 209.065 209.079 52.040 61.265 265.261 32.591 66.152 166.077 ::::::: 331.075 1053.673 12.964 227.474 61.134 35.662 240.936 119.262 i:::::: ,,.192 164.612 116.364

KARTHA

ET AL.

TABLE VI-Continued

I

3

:::::::: I 14

' : 5 1 9 J

i 1 13

a 14

': : ': 12 ; :; 12 835BB45 5 2 3 15 3 13

: I4 4 : ;;

2 1 3 1 0

13 13 2 17 12

a 5 a 15

3 3 2 13

1 12 : 1;

I 13 : 1;

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', :: oIll " 9 14 2 12 a322r331

B 111" 1 14

0 1 1: 11 3 12

1 =,'::::::

sztiiiii * 1341143 9 13 ', 1;

312 ‘ 8 I9 3 6 3 14 3 11 111 0 I 11 110 5 11 210 s3121322 1 9091919 s91sr909

9 12 9 I 13 12

2 10 4 3 10

010 1 9 9 10 2 9 a000,110 1 3 21a s9 11 10 ; ; 3

s 6 4 6 4 I1 0 2 2 IO 1 IO

* 12 1 13 12 I a10 a10

3 10 ; ;;

3

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a12 Sll

4 2

9 9

a11 a 4

4 2

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2

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j

no81818

s 8180808 s 12 3 9 1 11 3 9 J725S735 a3219331 : 11 4 36 13 s

a12 a 9 1 14 5 2 11, a11

9

19.86925 19.91756 19.97531 10.19321 10.31851 10.31.5Sl lo.62927 10.68504 IO.97861 Il.22231 11.70115 Il.70175 Il.61622 11.63265 12.0379t 12.04694 l2.27010 12.50951 12.50956 12.96519 12.97336 12.97339 13.00202 l3.071161 13.14154 13.11497 13.46008 13.64139 13.67589 13.69265 13.69306 l4.06517 14.13576 14.13529 14.25533 14.40713 14.10437 14.71314 14.71388 15.16900 15.16913 15.2661)5 15.276BB 15.33326 IS.41104 ':X:-i 15.56193 '5.68182 15.75010 ~5.75330 16.00213 16.13598 16.13650 '6.17718 16.20295 6.56126

0.057 0.157 i.li9 0.112 0.777 0.113 0.087 0.076 0.116 0.086 0.117 0.354 0.073 0.060 0.090 0.055 0.196 0.141 0.071 0.216 0.531 0.265 0.286 0.255 0.053 0.119 0.104 0.264 0.064 0.111 0.773 0.100 0.380 0.160 O.OBB 0.099 0.109 0.336 :.::: 0.571 O.O?O 0.14t O.sal 0.069 0.073 a.135 0.055 0.075 0.242 0.464

:::88: 1.360 0.213 0.106 0.088 0.663 '66:X 0.337 0.208 16.16663 0.055 16.83156 16.87240 0.234 ~6.96751 0.157 16.91710 1.688 0.B“ 6.97907 0.131 16.99727 1.04813 0.305 17.10393 0.314 0.701 7.15681 0.941 17.22674 7.25361 0.091 0.430 1:::;:59: 0.861 '7.46006 0.066 0 ‘12 7.60390

_. ._

*

4

2

7

P

4

31

::;::::: 9826aB36 s 99a::ssg37 0 I "2 :ls 2 s 5 1 4 %606rB16

:

6 7

1 1

2

7

1 "2 : 15 2

8

: 4

6 * 6

1

6 I

0 2

6 6

'::X 1.73231 7.74822 11.64619 1.67067 17.68361 7.69979 7.93241 7.99333 6.03036 B.13105 6.20413 8.31275 16.33648 8.34603 16.36359 a.49766

0.992

1.965 0.073 0.734 0.207 0.054 k% 0.604 0.260 I.053 0.527 0.092 0.585 * I97 i:oi3 1.099 0.601

406.478 137.685 306.552 585.243 818.400 816.400 21.949 131.652 108.468 1002.293 711.682 111.682 184.936 296.929 68.849 119.282 164.462 883.379 883.379 118.364 612.334 612.334 381.106 164.110 1066.248 39.502 491.278 39.029 310.492 711.814 771.814 32.59t 470.374 520.374 947.525 Bl.070 240.605 66l.SlB 667.617 43S.811 435.617 826.142 876.139 219.981 157.895 196.327 464.166 ':6':;:: 570.806 570.605 66.313 356.619 356.679 717.116 717.106 674.423 481.394 461.390 12.796 81.265 555.313 615.466 218.9?2 766.97t 160.645 615.432 ':::::9' 102.168 654.711 399.398 399.36.5 760.439 571.215 ::i:::: 39.502 306.420 521.110 119.431 11.360 166.226 355.130 434.406 324.635 324.791 39.029 146.274 ,71.903

:::::::

757.734

806.53674 606.66952 608.68869 608.101Bl 008.61319 801.83395 606.92960 609.09436 s 4041414 809.152116 s 3 0 3 I313 809.16710 a 16 ao9.39174 s 4 : ': : I6 4 O 0 I6 4 1109.47022 9625B615 BO9.58980 4 I 3 14 2 2 bO9.65111) 3 6 a : 8 8 2 6 809.77586 a II 4 1 Ill 5 7 Bog.94667 ST0 4 7 a10 3 1 (110.01864 B10.11477 93131303 1 15 1 14 '1 15 2 14 810.49074 a 15 2 13 s 15 3 13 810.56812 B 15 0 15 s 15 1 1s 1110.58134 I 15 1 15 s 15 0 15 810.58134 I5 2 4 a 5 14 810.70485 I8 3 5 3 8 4 5 810.72470 3212r702 Bll.04716 811.44617 :::::::: 611.49576 a 14 1 13 , 14 2 13 811.62129 a 14 2 13 I 14 1 13 611.62833 a 14 3 12 ?i 14 2 12 811.69714 a 14 0 14 5 14 1 14 811.69761 a 14 1 14 I 14 0 14 611.69161 a3171321 811.84493 4 11 , 14 a 14 3 11 61~.85091 111 112.16981 : 946:::: 612.33290 473a413 812.41246 : 13 112 313 2 12 812.60689 a 13 2 12 t 13 1 12 1)17.68-/OS a 13 211 313 311 812.73988 * 13 0 13 s 13 1 13 812.14011 a 13 1 13 3 $3 0 13 812.14012 a 13 3 11 s 13 2 11 612.74641 = 13 3 to s 13 4 ID Bt2.76604 a 9363946 812.92045 2 11 2 2 813.07765 : 11 5 7 ill 4 : 613.36992 a 12 3 9 s12 4 9 613.56133 1 11 I 12 s 17 2 11 (113.66673 a 12 211 f12 111 813.66731 P 17 613.69905 1 12 2 f lo 1: 5 ; ;; l2 31 I0 12 813.70851 1 17 0 12 813.70852 0 12 1 12 3 (0 2 IO 813.12047 i) 624~634 013.76718 s6 3; :,;:; (113.95848 a10 3 813.96704 a12 4 9 r12 3 9 813.98152 * ,,l 4 8 814.05243 1 11 3 a 11 2 9 ,I1 3 9 814.56204 1 11 1 10 I 11 2 10 814.56765 1 11 210 Ill 1 10 814.56974 322~312 a14.57355 : 11 I 11 814.60251 : :: B " * 11 , 11 0 *I 814.60254 a 11 3 9 r11 2 9 614.63035 B14.70160 s312n322 4 6 ~11 3 8 615.18596 a 11 a10 2 B 510 3 8 815.29736 7 2 5 s 7 3 5 815.34625 SlO 2 9 815.36841 :10 1 9 a 10 2 9 910 19 B15.39586 t 10 8l5.42185 0 IO * IO : :i 5 , I0 10 0 10 815.42196 a10 3 8 910 2 8 Bls.50688 0 1 815.61394 :: 5" 615.69187 : : 4 5: 615.62155 P "i;::::: 815.94494 a12 5 8 ,I2 4 6 815.97905 a 9169928 816.12442 816.15019 a,'i,":g 9 19" 816.16623 : 919,909 816.16664 816.77072 616.42996 816.62999 616.76071 816.76271 816.83504 B16.B3665 316.84674 817.07566

M

0.575 1.231 1.207 1.133 2.269 0.156

:: 2:

x’ 0.636

0.056 0.309 0.002 0.121 1.806 0.082 0.050 0.136 0.068 1.205 0.122 0.635 0.660 0.415 0.066 "0%: 00:::; 0.129 0.051 ::::: 0.49&

it.213 0.107 0.132 0.345 0.173 0.066 0.000 0.237 0.154 0.103 0.059 0.160 0.320 0.099 0.25) 0.516 0.198 0.253 i:::: 0.118 0.164 0.281 0.459 0.230 0.713 0.738

653.652 198.156 434.100 27.949 257.593 124.510 124.527 118.216 34.142 52.486 1053.642 84.595 197.736 108.627 :::::'9: 553.906 52.040 1002.119 %::::9" 932.249 145.101) 3BO.975 26.627 281.550 164.630 883.208 683.201 942.384 018.187 ":9"::;: 995.556 9.268 461.021 99.6116 111.646 771.646 626.002 711.416 711.476 ::::::: 4X9" :86;:::: 667.452 661.452 716.976 612.135 612.13s 716.966 219.834 215.881 ::'o:::: 654.081 ;::::::

X:: 520.181 520.181 If.::': 615.291 66.157 653.526 0.188 ::::::: 0.557 0.313 481.233 4111.229 0.626 0.504 435.629 1.008 435.629 520.968 0.316 O.B9, 12.964 0.161 :::::os: 0.471 354.986 0.270 796.035 0.062 0.607 :'9::::: 0.403 1.314 351.495 0.657 ::::::5 0.422 0.233 433.956 0.200 32.758 0.489 32b.615 0.199 553.176 0.813 280.192 1.626 ::::::: 0.977 0.556 157.1195

_....

00::::

TRANSITION DIPOLE MOMENTS

OF NDzH

95

TABLE VI-Continued

a : : : :

514952‘ 7 I 0 1 1079117 7 1 6lSSS23 1269716 6 3 10 3

6 1

s s

7 1

2 1

6 1

7

9

7

0

7

6 6

0 6 a10

2 4

6 6

s

12

:66:66:66:66 2 0 2 : 623~615 a 5 0 3 r313s303 3031313 :, O‘S414 4 14 : 3139303 a 9‘6 a;;::;;5 a 744673: 5 P 4 3 2 3 1 2 : 6212'g2jo: 4 4 : 11 1 ‘23Z‘O a 2201212 935a945 : *3:A:321 I1 523r514 loal 1 6 3 4 : 202a110 P 6‘3 a3221312 3 2 2 : 4 3 7: 4 : 6 4 5: I 11 6 6 ';;:a;::

:

533:523 3216312 : 32ta313 I 9439936 0 5 4 2 110 5 5 J 4 "::::" : 4 31.4::

2

'1515

6

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I3 0 2 3 3

s'2::"7'B::: 623.79379 624.1063 624.97236 4 625.12676 S 625.36560 3 625.52420 6 625.61667 623.69376 625.96297 626.16646 676.50690 626.96994 621.23342 2 627.39361 6 027.43343 627.52613 627.53539 627.62356 677.73697 ' 626.21431 626.61412 3 626.65711 3 4 626.90634 629.13479 2 629.36043 629.95564 630.16275 630.36694 630.67432 630.90935 631.01610 631.29567 631.41438 631.37970 3 631.66545 631.61104 631.64352 5 3 632.26169 632.33635 0 4 632.44660 632.61771 5 633.25162 5 633.37149 633.40906 633.67363 634.46312 2 634.59697 2 634.65543 635.10762 4 635.36013 633.42176 6 635.49630 033.77933 633.76540 635.64739 4

111

7 6

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s s s a a s

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21 2 3 0 3 2 3

101 2 12 6 4

:::: : 202a111 a 3 3 0 f a",:::""" s 7 3 5

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3

2

s

6 7

4 2

a':::::"' 7 5 : 9 6

a a

7 9

13 4‘ 5

2 4

617.24177 617.25331 617.36643 617.42669 617.43266 611.46909 617.52396 611.57343 617.61336 617.93606 617.95695 616.17727 616.26513 616.34664 616.42755 616.60749 616.60961 616.66967 619.01223 619.07350 619.13293 619.20356 619.73602 620.19132 620.44340 620.37759 621._56206 621.66417 621.60696 62T.00350 622:35296 622.76409 622.69372 622.91101 623.07063 623.44231

3

1.057 1.103 0.646 1.906 0.933 0.572 0.549 0.516 0.065 1.030 2.096 0.519 1.103 2.151 1.071 1.661 :::Dg: 0.363 0.096 0.724 0.400 0.336 0.220 0.349 1.290 0.039 0.345 1.022 0.144 0.161 0.269 0.749 0.207 0.071 0.611 0.061 0.166 0.343 0.120 0.169 0.110 x: 0.110 0.363 0.277 0.093 0.052 0.051 0.301 0.102 0.096 0.060 0.236 0.050 0.163 0.172 0.066 0.076 0.093 0.415 0.104 0.100 0.036 0.062 0.207 0.133 0.082 0.069 0.101 0.216 0.067 0.126 0.051 0.322 0.460 0.225 0.063 0.036 0.070 0.746 0.057 0.106 0.031 0.212 0.060 0.166 0.065 0.106 0.097 0.100 0.114

146.065 ':::::: 226.533 226.530 197.996 137.434 354.152 577.047 171.729 17t.717 27.760 197.373 124.396 124.333 52.317 64.371 64.424 51.670 460.666 261.400 144.946 296.929 '50::::: 26.657 "::%: 99.572 21.949 476.769 YE 144.946 9.266 215.727 12.964 ':::I":: :::::: 261.400 374.969 703.102 66.313 32.591 137.736 61.930 52.466 460.666 166.276 376.922

a 5 4 2 '1 6 5 la '17 4 3 s 5 5 ,a r55oa542 4 319423 : 6 5 3 22oa110 6 3 3 : 221a111 : 4 31D:::11 6269617 : * 10 6 5 6 6 3 : 4 4 0 a a::::::: I 7269717 s 9 6 3 4 1 3 : 5 3 2 ,6 6 7 r10 6 4 a 6 4 2 ::t::::: s 6 4 J : : : ,:;:::"5: 66Oa652 652~6‘2 : s 2 11 a 303::1 a 964995: a 732~744 a 3 t 631~643 : 5519541 55or542 : 7 4 633S845 : 10 7 ,312 s314a422 II 973

4 :

2 3 3 1

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6

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6

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3

3

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110 a 6 I 4

5 3 3

5 3 2

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6 3 7

3 13 5

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3

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13

3

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6 0

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9

6

3

3

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6

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9 4 (";

6 4

259::::: 137.693 146.063 106.466 119.431 334.152 124.333 476.636 116.364 164.776 145.106 27.760 124.396 310.492 146.224 66.649 197.996 227.474 0.000 219.961 261.550

I 513S‘O4 17611753 a 4 13 1661,651 a 6 6 0 a 10 7 4 a 4 04a313 6 2 5 : ,:::::"2'0 5 3 3 1 a972:zs:: a3125202 PO721663 a 5 14 a 3 2 1 $606::;: as76:06:303 ‘2 : 5 2 r523::: 1674a33: 9 4 1 a 3 7 505a414 : f 4 3:::404 s 4 3 :

3 4 3 4

P

':Z::Yl 102.166 99.666 197.373

':::::: 52.317 306.552 495.611

5 6 7 5

3

':::::' : 6 6 P221,lll a 9 6 16711662 a 9 5 a 5";:: I

2gB::::: 9.266 77.760 242.302 11.360 66.132 171.717 389.413

3 a

56:4a423

4

3

5

635.64635 635.69533 636.12301 636.15663 636.46761 636.52996 636.66924 636.96617 637.66622 636.02639 636.26630 636.33273 636.43127 638.456‘6 639.16511 639.36491 639.34512 639.61111 639.67376 640.32117 640.36694 640.66179 640.79233 640.94976 641.02376 641.23631 641.35257 641.42072 641.37776 641.69396 042.19357 642.51946 647.57912 642.66310

042.04913 842.97537

643.32214 643.90665 644.05300 644.10097 644.42065 644.75023 644.76720 644.94565 645.39979 645.46616 645.91026 646.09946 646.23673 046.27944 646.60336 647.29356 641.64163 647.04633 646.23190 646.41967 646.47336 646.55431 646.61376 646.63356 646.92973 646.96749 649.03775 649.40633

649.42901

21

s 6 ~10

5 6

2 4

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5

3

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4

2

2

2 4

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7 3

6 12

2

3 2

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650.33464 650.39433 630.66936 650.69413 651.23013 651.23365 652.26964 652.76416 653.69611 634.19763 694.63146 634.63659 655.50476 635.64159 655.90006 636.10696 656.13333 636.29043 656.64364

651.06797

657.33614 037.71766 656.00339 636.16737 659.61266 660.69339 660.76042 661.13666

0.143 0.216 0.074 0.153 0.061 0.111 0.149 0.662 0.112 0.343 0.206 O.OlB 0.066 0.063 0.070 0.099 0.254 0.104 0.057 0.035 0.142 ::::: 0.072 0.103 0.145 0.076 0.066 0.144 0.073 0.072 o.os2 0.077 0.213 0.346 0.190 "o:Fl 0.347 0.103 0.060 0.151 0.116 0.066 "0:::: 0.057 0.064 ::::: 0.137 0.116 0.104 i:::: lY:K 0.666 0.064 0.064 ",:::: 0.167 0.142 :::"6: 0.051 0.064 0.116 0.052 0.273 0.566 1.163 0.062 0.731 0.055 0.114 1.062 :::78: 0.062 1.226 0.073 0.096 0.143 0.399 0.369 0.2‘7 0.127 0.317 1.239 0.093 0.161

166.077 240.936 263.559 164.936 164.612 102.007 361.106 12.964 196.156 11.360 119.262 32.591 324.631 594.029 4011.143 116.216 164.630 310.356 226.533 491.392 69.009 146.065 406.593 563.243 219.634 331.617 39.507 355.130 52.317 331.166 31.670 265.473 263.414 242.166 9.097 27.949 495.494 306.420 26.627 2‘0.605 164.606 164.462 263.414 360.975 615.095 26.627 100.627 521.146 32.750 12.196 406.027 11.192 491.276 435.625 464.036 406.476 119.431 27.949 360.796 64.571 157.695 331.504 04.424 331.075 66.649 265.320 265.261 ":i:::: 164.630 52.040 39.662 39.029 520.555 26.657 435.917 106.466 32.591 124.396 124.355 360.630 61.930 99.522 119.262 1611.226 52.040 27.760 64.742 64.395 52.466 69.009 146.065 102.166

KARTHA

96

ET AL.

TABLE VI-Contimed

3 0 I,,2 3 2 0 I 17 2 5 2 4 0 6

s I3 I J a a a

7 6 6 6 4 5

it:: 2 2 13 2 6 P 1 13 9 3 4 0.3 4 I, 3 :::: 2 6 2 3 15 3 2 0 6 1 8 :: 2 5 2 4 2 5 3 2 3tr 0 7 1 1 3 3

6 s 10

9

10

I S a 14 II * :: a P 5 s P I S‘

:::: 0 9 L 19 5 4114 4 n 5 4 0 13 2 3 J 41s 16 a ‘2 14 2 6 a 3 3 * 3 2 I4 2 5 16 14 5 0 6 I 16 a 2 4 L 2 4 a 3 4 * 3 3 14 2 8,8 15 15

6 3 5 1 7 5 4 6 3 6 6 6

6 6 3 4 3 6 6 5 4 7 7 4 5 5

5” :s :5

::o" : s 2 5 1'5 5 0 a 4 2 3 S 4 5 I.4 5 134

: 18" 36 il7 I5

:::: 2 7 4 2 3 I ill

I :

: P s

6

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I7 a 5 a 6 4

'9:

6

3 204 15

L! 6 6 9 : 10 111 , 11 I 10 ‘6 3 3 :: : I

,

: 9' I7 a 6 :

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: : I ,

6 7

: 2 5 5 5, 4

5

SlO

9

I 9 15

', :: 5 I5 0 I4 1 s 4 I5 3 P 6

661.30614 661.79120 662.50531 662.69219 : 6" 667.70843 663.04146 3 3 664.46503 13 665.09466 665.14697 :: 3 2 665.54366 865.54623 12 866.13306 666.40639 :: 867.17416 : 0" 667.87791 867.94194 :: 666.17049 866.63119 : : 669.01260 869.26075 :: 669.26296 869.41646 669.42062 :: 2 t 669.66834 n 4 669.94201 870.75248 871.07133 871.28762 2 2 671.45002 4 2 871.99961 672.05611 672.07106 :: 2 3 677.60328 4 9 673.61567 675.29036 616.02250 616.02364 676.25633 3 0 676.44670 676.51073 676.60369 :: 676.61164 876.61256 :: 611.09552 677.22378 :: 878.14845 878.28466 2': 818.76104 878.88228 :: 816.91800 17 0 7 878.92198 879.56071 1 ‘ 680.20628 6.81.2742s : : 661.69377 2 3 882.17408 682.29764 :: 662.51065 662.51114 p I 602.75522 663.25914 4 0 4 863.28611 : 1 663.28720 683.40984 3 I 110.61518 863.70166 683.68456 16 684.20129 064.67224 :: 664.69299 865.66948 :: 665.69052 i 2" 685.71015 666.63035 687.31126 :: 687.54546 887.77090 :: 688.61520 888.76105 :: 0 10 666.67977 5 4 669.82523 689.97912 1190.17507 :: 690.52727 690.58383 :: 690.64610 691.13075 0': 4 1 691.42491 t 5 891.46222 891.54755 ‘0 4 1 891.57492 4 1 691.89665 692.06054 3 3

: : 2

2

i i : :

i i

i

s

! :

1.175 0.566

39.502 38.869 66.313 00::'8: 171.129 0.168 171.717 227.622 0.054 99.666 :::22: 124.570 124.527 0.244 0.065 166.077 61.764 "0::"6: 296.929 0.347 51.670 1.335 81.265 0.182 81.134 0.503 81.070 0.359 99.686 0.096 197.515 0.670 57.317 0.093 146.224 0.634 108.621 0.152 226.533 0.076 226.530 0.603 68.649 0.281 64.595 0.237 05.108 84.742 0.571 0.103 221.474 1.111 66.152 0.071 242.168 0.224 171.903 0.112 171.891 0.956 102.168 0.101 310.492 257.515 0.093 0.065 286.192 0.129 266.792 0.625 119.431 0.508 81.134 0.169 61.070 99.527 1.049 1.307 10.939 0.176 196.156 1.230 116.364 197.736 0.095 1.005 1::::6'8' 1.211 219.981 0.103 0.606 64.424 0.098 226.109 226.106 0.191 64.571 0.252 145.106 On:::: 157.895 0.506 102.007 324.631 0.061 0.467 124.527 356.495 0.104 0.052 358.495 0.245 124.570 131.640 i:"o:: 84.571 137.608 1.198 137.685 0.158 146.27) i:::: 257.134 257.593 0.158 168.226 1.127 215.881 119.282 ::::: 0.164 %Z 0.062 118.216 0.606 164.776 0.522 0.054 ::::::: 0.067 157.738 0.554 144.946 0.434 399.238 0.066 435.629 0.060 495.611 0.053 146.065 0.202 761.550 ::::: 324.835 324.791 0.064 215.881 0.347 174.355 0.259 0.171 ;3::389088 0.505 131.685 1.166 137.652 0.631 184.936 1.141 217.672 0.464

657a542 : 10 a to :;," : 1 642,532 1 7 5 a : 634,524 I7 161606 I 7260616 735a625 : 927a636 : 1: : 1: s 11 2 IO a9361645 a 9 3 la r744a634 ~1029r918 al34s62‘ s 6 6 0 r661a551 :,! 6095 0 11 r044a734 ~152~642 ~6513541 I 6 5 2 17 4 3

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31 11 3 1 9

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a 10

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51 1 10

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r::ls661 : : il 7 6 Is 7 61 7 6 2: : 9 3 6 a : n53s::: s 6 6 2 a e63a::: : 6 k 5 99271817

6 6 6

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s99:::i:n : 937.82: s~;f:;:6 a 9 4 5 : 9:::"4:; a 10 1 7 7 0

I

8

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6

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692.17361 692.37229 892.37255 892.76026 892.92759 893.10497 894.34039 694.50317 694.64105 894.95504 695.12576 695.12649 695.32901 695.05242 696.06776 896.68441 697.24016 698.44084 698.76290 696.76823 698.91460 896.96601 899.62137 900.03506 900.09933 900.36924 900.72657 901.13429 901.18669 902.31523 902.55728 902.55746 903.11086 903.23031 903.42469 903.61639 904.84993 905.16464 905.46909 905.46912 906.15891 906.21245 906.34018 906.42443 906.43126 906.57095 906.57613 907.24114 907.40915 907.45963 907.50289 907.55362 906.16010 908.53113 906.67275 909.22449 909.53757 SOS.56264 910.29956 910.31477 910.42736 912.76637 913.13696 913.49712 914.15068 914.29122 914.29114 914.42111 914.59026 914.90638 914.94513 915.06736 915.16135 915.20999 915.35404 915.56291 915.76769 916.14017 916.94049 917.60676 917.81637 917.63310 917.95379 918.22397 916.37307 919.76984 920.21573 920.85391 921.43575 921.57012 921.57161 922.60624 922.115693

6.554 0.065 0.130 0.551 0.318 0.668 %i 0.651 i:::: 0.059 0.050 0.050 0.053 0.030 0.099 k% 0.545 0.076 0.099 0.534 0.412 ::::i 0.956 0.934 "0:::: 0.299 0.600 0.425 0.211 0.271 0.073 0.075 0.418 0.500 0.072 0.316 0.158 0.253 0.066 0.054 0.531 l.OI)P 0.314 0.461 0.726 0.743 0.226 0.930 0.055 i:::: 0.073 0.385 0.337 0.051 0.359 0.225 0.265 0.266 ::::: 0.865 0.071 0.269 0.168 0.335 0.239 :::Ds: 0.223 0.360 0.735 0.352 0.364 0.186 0.120 0.240 0.377 0.458 i:::: 0.518 0.225 0.079 0.642 0.423 0.462 0.564

184.612 358.679 350.679 168.077 197.736 146.065 171.891 111.903 198.156 355.130 164.630 520.161 461.229 381.106 ::::i:: ::;::82: ::;:::: ::'5:::': :::::i: 184.806 184.462 227.474 240.938 191.575 434.100 197.996 261.550 171.717 171.729 296.929 461.394 375.109 219.634 257.593 ::6":::: 226.709 257.734 209.230 209.224 209.065 209.079 263.559 265.473 265.41‘ 310.497 265.320 ::::::i 571.215 240.805 461.021 296.764 281.400 570.605 306.552 ::::::: ::::::: :;:::2': 295.167 389.546 226.530 226.533 ::::::: 265.261 354.296 z:::; x:: 324.191 268.971 288.972 324.635 355.130 :i::::i 381.106 478.769 ::::::: 295.106 354.152 369.413

TRANSITION

DIPOLE

MOMENTS

OF NDlH

97

TABLE VI-Continued

, # v

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a a

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5 7 11 al065 6 7 a 12 J 11 6 f II1 4 a 11 6 5 1 961Sllll =z:::::: 0 T3991aaa1 312 5 7 I 10 73~963 s 10 Y37a972 s to a10 7 63as9:: 4 7 4 f 11 5 7 P 11 a 11 3 6 s 12 6 6 a11 ‘ 6 J 11 7 5 il 11 2 9 a 11 3 9 a 11 1 10 a 11 912 7‘ '"B a 11 6 6 a 990,880 P 991saa1

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110 ~10

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9729662 1 a.,‘;::

9??.97299 922.99403 923.56990 923.75571

S6r946 475937 a11

BaBsYS7’! : 11 6 5 a 10 7” 511 42 I 10 3as92a 64~954 a 10 a10 1 9

”

923.39404

6ala171 8805771

871~161 a 7 2 : 910: (“: I 10 55,945 a 10 P 9 6 3 s 9 7 2 al0 4 6 I 9 ‘f 3 s 9 7 3 :

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: : 2 a 5 6 3 a 6 5 19 2 9 0 10

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924.41415 924.06064 924.91349 925.45390 925.54710 925.71090 929.57047 926.59221

929.09520 929.23001 929.33995 929.34500 929.43396 929.51625 929.55904 929.62427 929.62442 979.94996 930.09136 930.09902 930.49435 930.59116 931.02191 931.09301 931.27310 931.32921 931.33005 931.42236 932.33670 933.99593 934.51972 935.19720 935.59479 936.29515 936.41599 936.54141 936.54155 936.90163 931.14609 937.19454 937.23749 939.03969 939.12600 939.17945 939.31970 939.32176 939.33399 939.42930 93ll.49045 939.34742 939.79121 940.277aa 940.35504 940.63393 940.73929 940.74075 940.97366 941.04309 941.09595 941.20301 941.20750 942.0001s 943.39404 943.76407 944.69799 944.97095 944.97294 945.33592 945.33594

945.71236 946.32699 946.96909 946.69297 946.75704

946.92132 946.96941

947.lll61 947.49069 9‘7.63087

949.24755 949.65939 949.69995 9‘9.58118 949.59215 950.09027 9so.97994 951.47194 951.47196

I 0.679 0.324 0.349 0.299 0.724 0.340 0.534 0.211 0.396 0.194 0.197 0.255 "0:::: 0.243 0.175 0.099 0.210 0.161 0.135 0.622 0.311 0.050 0.315 "0:::: 0.371 0.203 0.529 0.259 :::99: 0.230 0.265 0.197 0.109 ::M: "0:::: 0.302 0.605 0.113 0.1‘3 0.114 0.295 0.169 0.093 0.191 0.229 0.451 0.235 0.277 0.254 0.361 0.111 0.172 0.109 0.267 0.062 0.123 0.219 "0:::: 0.134 0.364 0.079 0.246 0.245 0.257 0.439 0.222 0.204 0.409 0.147 0.199 0.327 0.149 0.357 0.117 !J:::: 0.092 0.113 "0:::: 0.099 0.132 0.096 0.146 0.106 0.396 0.198

E' 360.799 360.796 331.504 409.143 331.075 461.021 409.593 354.999 324.631

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110

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11111 a 14 I 1‘ I 11 , 12 ; 13 P 12 1 13 s 12 1 13 a 12 1 13

4 3 10 1, 10 11 10 12 11 12 11

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I 10 913 3 13 311 = 11 P12 SlllO 012 Pllll 1 12 IIIII 5 12

I I a

:

5

’ l29

10 1 311 2 12 9 3 IO 4 4 2 9 3 0 $0 3 i 10 2

1

v 951.79999 952.01995 952.12749 952.21044 952.25727 952.45346 952.49995 952.50294 953.23675 953.25099 953.35799 953.41763 953.69370 953.73905 953.73941 954.90925 954.96014 954.97011 955.05291 956.23524 959.99297 957.50933 957.92700

959.79311 959.97331 959 .a0923

959.90959 960.03375 960.04345 960.21232 960.79992 990.19992 960.93972 961.07510 961.21052 961.31999 961.36790 992.00509 962.00900 962.59966 962.99994 963.09076 963.17316 963.51999 963.63123 963.14921 993.79920 963.99959 964.01590 966.16549 969.27046 966.34979 966.34979 961.99457 997.99736 969.26564 969.99992 969.10971 969.10977 969.36465 970.10593 910.12193 970.17554 971.26539 971.29010 971.42379 972.19913 974.41795

914.59320 914.59325 975.14226 915.92549 976.00040 976.01559

976.19157 976.19152 977.29347

911.29399

979.07310 990.17311 991.16170 991.16170 991.40647 902.43515 992.99103 994.40544 995.30935 999.31025 990.62201 991.49910 992.49593 995.99351 997.31619

I

t::::

0.093 0.142 t!:::: 0.124 0.062 0.145 0.319 0.079 0.143 0.232 0.293 0.141 0.112 0.096 0.126 0.117 0.071 0.015 0.096 0.149 0.075 ;-::: 0:275 0.066 0.132 0.015 0.246 0.123 "0:::: 0.130 0.090 0.110 0.095 0.196 0.139 0.063 0.094 0.055 0.091 0.142 0.091 ::::: kE 0.092 0.119 0.239 0.190 0.092 0.095 0.064 0.091 0.192 0.137 0.124 0.054 0.094 0.091 0.095 0.051 0.059 0.054 "0:::: 0.054 0.090

E’ 993.027 :;2":::: 615.432 654.211 K::Z ::::9860: 554.949 697.103 123.322 6t6.943 595.204 :::::08: 649.123 649.014 615.000 653.526 119.007 697.593 654.097 615.291 915.325 595.091 595.090 510.642 570.643 723.223 640.941 940.941 520.191 921.216 649.123 649.014 649.953 699.726 669.123 753.295 697.593 152.750 612.334 790.645 719.913 799.327 667.619 117.116 196.035 932.052 941.017 640.739 640.739 699.615 699.612 160.317 753.209 734.047 734.047 752.675 191 .a94 791.966 116.966 966.141 667.457 915.916 612.135 974.423 733.949 ::::::: 967.730

"0::::

:::::::

"0:::: 0.103 0.051 0.052 0.056 0.133 0.066 0.051 0.053 0.100 0.096 0.061 0.094 0.059 0.070

::::::: 939.750 936.150 916.639 974.375 794.636 194.636 926.002 771.646 06.651 997.156 949.004 997.067 949.909 942.165 999.029 942.681 999.942

::"o:: 0.050

KARTHA

98

ET AL. 63.5 % 0,

69.5 % D

Lo_

OBS

00s

CAL

CAL

.1 L/l d I -__A-..

929.9

929.9

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930.0

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930.1

WAVENUMBER(cm-‘)

FIG. 1. The observedand calculatedspectraof 69.5 and 63.5% deuteratedammonia.

and NDzH lines. With the help of the wavenumbers and intensities given in Table VII of Ref. (5) and Table VI it should be easy to identify the spectral lines. If lines with J < 10 are selected, the accuracy should be better than +0.0002 cm-‘. RECEIVED:

November 2, 1987 REFERENCES

1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12.

L. COUDERT,A. VALENTIN,AND L. HENRY,J. Mol. Spectrosc. 120, 185-204 (1986). V. A. JOB,S. B. KARTHA,V. B. KARTHA,AND K. B. THAKUR,J. Mol. Spectrosc. 120,205-218 (1986). E. A. COHENAND H. M. PICKETT,f. Moi Spectrosc. 93, 83-100 (1982). F. C. DE LUCIAAND P. HELMINGER, J. Mol. Specfrosc. 54,200-2 14 (1975). V. A. JOB,S. B. KARTHA,KULDIPSINGH,AND V. B. KARTHA,J. Mol. Spectrosc. 126,290-306 (1987). S. URBAN,D. PAPOUSEK, J. KAUPPINEN, K. YAMADA, AND G. WINNEWISSER, J. Mol. Spectrosc. 101, 1-15 (1983). V. A. JOB,N. D. PATEL,R. D’CUNHA, AND V. B. KARTHA,J. Mol. Spectrosc. 101,48-60 (1983). J. K. G. WATSON,“Vibrational Spectraand Structure”(J. R. Durig, Ed.), Vol. 6, pp. l-89, Elsevier, Amsterdam, 1977. J. B. COON, F. NAUGLE,AND R. D. MCKENZIE,J. Mol. Spectrosc. 20, 107-129 (1966). TH. KOOPS,T. VISSER,AND W. M. A. SMIT,J. Mol. Struct. 96, 203-218 (1983). TAISUKENAKANAGA,SHIGEOKONW, ANDSHINNOSUKE SAEKI,J. Mol. Spectrosc. 112,39-44 (1985). P. H. BECKWITH, D. J. DANAGHER,AND J. REID,J. Mol. Spectrosc. 121,209-217 (1987).