Tables

Tables Table 1. Units of physical quantities. Quantity light velocity

Unit

Symbol c

Planck constant

Value 299 792.458 km/s

h

6.6260755 · 10−34 J·s

m0

9.1093897 · 10−31 kg

mass

electron rest mass

charge

elementary charge = a.u. of charge

e

1.60217733 · 10−19 C

action

h 2π



1.05457266 · 10−34 J·s

length

Bohr radius of hydrogen

a0

5.29177249 · 10−11 m

energy

Hartree = a.u. of energy

Eh

time

a.u. of time

velocity

a.u. of velocity

momentum

a.u. of momentum

 Eh a0 Eh   a0

electric dipole moment

a.u. of electric dipole

ea0

magnetic dipole

Bohr magneton

e 2m0 c e2 a02 Eh Eh ea0

polarizability electric field Boltzmann constant

kB

Avogadro constant

NA

659

4.3597482 · 10−18 J 2.418884 · 10−17 s 2.187691 · 106 m/s 1.992853 · 10−24 kg · m/s 8.478358 · 10−30 C · m (= 2.5415 D) 0.92731·10−20 erg/gauss 1.648778 · 10−41 C2 m2 /J 5.142208 · 1011 V/m 1.380658 · 10−23 J/K 6.0221367 · 1023 mol−1

Table 2. Conversion coefficients. kcal/mol

1 cm−1

1 Hz

1K

27.2097

627.709

2.194746 · 105

6.579695 · 1015

3.15780 · 105

6.24197 · 1011

1.43998 · 1013

5.03480 · 1015

1.50940 · 1026

7.2441 · 1015

23.0693

8.06604 · 103

2.41814 · 1014

1.16054 · 104

1

3.49644 · 102

1.048209 · 1013

5.0307 · 102

1.23977 · 10−4

2.86005 · 10−3

1

2.997930 · 1010

1.43880

4.13541 · 10−15

9.54009 · 10−14

3.335635 · 10−11

1

4.7993 · 10−11

8.6167 · 10−5

1.98780 · 10−3

0.69502

2.08363 · 1010

1

a.u.

erg

1 a.u.

1

4.35916 · 10−11

eV

1 erg

2.29402 · 1010

1

1 eV

3.67516 · 10−2

1.60206 · 10−12

1

1 kcal/mol

1.59310 · 10−3

6.9446 · 10−14

4.33477 · 10−2

1 cm−1

4.556336 · 10−6

1.98618 · 10−16

1 Hz

1.519827 · 10−16

6.62517 · 10−27

1K

3.16676 · 10−6

1.38044 · 10−16