- Email: [email protected]
The program complex for computation of spectroscopic characteristics of atomic and molecular gases in UV, visible and IR spectral ranges for a wide range of temperatures and pressures
Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
www.elsevier.com/locate/jqsrt
The program complex for computation of spectroscopic characteristics of atomic and molecular gases in UV, visible and IR spectral ranges for a wide range of temperatures and pressures Andrew S. Abaturova , Eugeny A. Gavrilina , Natalia N. Naumovaa , Stanislav B. Petrova , Alexander P. Smirnova;∗ , M.B. Kiselevb a
Research Institute of Physical Optics, Optics of Lasers and Informative Optical Systems, Pochtamtskaja Street 3, St-Petersburg, 199000, Russia b Vavilov’s State Optical Institute, Birghevaya line, 12, St-Petersburg, 199034, Russia Received 16 December 2002; accepted 31 March 2003
Abstract The program complex intended for calculations, on the personal computer, of spectroscopic properties of separate gases and their mixes in UV, visible and IR ranges is submitted in this work. It consists of algorithms describing spectroscopic characteristics of the neutral and ionized atoms and molecules; banks of initial data, physical, thermodynamic and spectroscopic constants, parameters and package of applied programs. The complex allows the computation of parameters ofonl–London factors, intensities and half-widths of rotational lines; absorption coeAcients, absorption cross-sections and emissivity of the heated-up gases with the account of -doubling in ranges of temperatures 200 –10 000 K, pressure 10−5 –10 atm and wavelengths 0.1–25:0 m at anyone spectral intervals of averaging. ? 2003 Published by Elsevier Ltd. Keywords: Diatomic; Electronic; Hyper
∗
Corresponding author. Tel.: +7-812-3280462. E-mail addresses: [email protected] (A.S. Abaturov), [email protected] (E.A. Gavrilin), [email protected] (N.N. Naumova), petrov s [email protected] (S.B. Petrov), [email protected] (A.P. Smirnov), [email protected] (M.B. Kiselev). 0022-4073/$ - see front matter ? 2003 Published by Elsevier Ltd. doi:10.1016/S0022-4073(03)00178-X
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A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
1. Introduction Software-realizable databases of the optical characteristics of the heated-up gases have diversi
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
217
[9,11–13]. The maximal value of the vibrational quantum number vmax , limiting value of rotational quantum number Jlim , and also probabilities electronic, vibrational and rotational transitions were determined using [14,15]. Franck–Condon factors of electronic transitions of diatomic molecules are taken from [16] and HPonl–London factors were rated over [17]. Besides calculations of parameters ofonl–London factors of the
218
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
Fig. 1. Main menu of program complex for computation of spectroscopic characteristics.
Fig. 2. Line positions of the electronic transition (B3 –A3 ) (7– 0) band of the N2 molecule.
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
Fig. 3. Line intensities of the electronic transition (B3 –A3 ) (0 – 0) band of the N2 molecule.
Fig. 4. H>onl-London factors of the electronic transition (B3 –A3 ) (0 – 0) band of the N2 molecule.
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A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
Fig. 5. Absorption coeAcient of the electronic transition (B2 + –X2 + ) of the nitric oxide (NO).
Fig. 6. Comparison of theoretical emission spectrum Partidge [19] and simulated spectrum of the electronic transition (B2 + –X2 + ) of the oxide aluminum (AlO) of the present work.
kind are presented in Figs. 2–4. The -systems (B2 + –X2 + ) NO in range 36 000 –50 000 cm−1 for 3000 K with averaging on rotational structure (black line) and designed in view of
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
221
Fig. 7. Comparison of a simulated high-temperature CN spectrum for the electronic transition (B2 + –X2 + ) by Lago [20] and calculated spectrum in this work.
The complex includes a program for testing and providing comparisons of results of accounts with the experimental as graphs, taking experimental or theoretical spectral characteristics of hightemperature gases from the references. Comparison between our simulated spectrum (gray line) and the theoretical emission spectrum (black line) at 2000 K for the AlO blue–green band system (B2 + –X2 + ) [19] is shown in Fig. 6. It can be seen that the AlO lines are well reproduced in position. Simulated absorption spectrum of the CN violet system (B2 + –X2 + , R" = 0) (gray line) for nonequilibrium temperature conditions Trot = 5000 K, Tvib = 8000 K [20] and our calculated (black line) spectrum are given in Fig. 7. Acknowledgements Authors express their sincere gratitude to I.V. Dvornikov for the interest shown in the work and for discussions on working materials. References [1] Kamenschikov VA, Plastinin JuA, Nikolaev VM, Novitskij LA. Radiating properties of gases at heats. Moscow: Mechanical Engineering, 1971 [in Russian]. [2] Khmelinin BA, Plastinin JuA. Radiation and absorption of molecules H2 O, CO2 , CO and HCl at 300 –3000 K. TSAGI Trans. 1975;(1656):102–147 [in Russian]. [3] Rothman LS, Gamache RR, Tipping RH, et al. The HITRAN molecular database: editions of 1991 and 1992. JQSRT 1992;48:469–507.
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A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
[4] Kuznetsova LA, Surzhikov ST. The atlas of spectral sections of absorption of electronic and vibrational systems of strips of diatomic molecules. Moscow: IPM PAN, 1997 [in Russian]. [5] Koryshev OV, Nogotkov DO, Protasov JuJu, Teleh VD. Thermodynamic, optical and transport properties of working substances of plasma and photon power installations. Moscow: Bauman’s MVTU, 1999 [in Russian]. [6] Stepanov KL, Stanchits LK, Stankevich JuA. Bank of optical–physical characteristics for the decision of tasks radiating plasma dynamic. J Appl Spectrosc 2000;67:238–43. [in Russian]. [7] Vojtsehovskaja OK, Peshkov AA, Tarasenko MM, Sheludjakov TJu. Information system for accounts of the spectral characteristics of the heated up gases CO, CO2 and H2 (HOT-GAS 2.0). Izv High schools Phys 2000; (8):43–51 [in Russian]. [8] Vargaftika NB, editor. In: Reference book on thermalphysic to properties of gases and liquids. Moscow: Science, 1972 [in Russian]. [9] Glushko VP, editor. In: Thermodynamic properties of individual substances. Reference media in 4 volumes. Moscow: Science, 1978 [in Russian]. [10] Penner SS. Quantitative molecular spectroscopy and gas emissivities. Reading, MA: Addison-Wesley, 1959. [11] Herzberg G. Molecular spectra and molecular structure. I. Diatomic molecules. Van Nostrand, New York, 1939. [12] Herzberg G. The spectra and structures of simple free radicals. Canada: National Research Council, 1971. [13] Huber KP, Herzberg G. Molecular spectra and molecular structure: constants of diatomic molecular. Van Nostrand and Reinhold, New York, 1979. [14] Kuznetsova LA, Kuz’menko NE, Kuzjakov JuJu, Plastinin JuA. Probabilities of optical transitions of diatomic molecules. Moscow: Science, 1980 [in Russian]. [15] Kuz’menko NE, Kuznetsova LA, Matveev VK. Dependences of strengths of electronic transitions of diatomic molecules due to the wavelength. Opt Spectrosc 1982;53:235–8. [in Russian]. [16] Kuz’menko NE, Kuznetsova LA, Kuzjakov JuJu. The factors Franck–Condon of diatomic molecules. Moscow: Moscow State University, 1984 [in Russian]. [17] Kovac I. Rotational structure in the spectra of diatomic molecules. Budapest: Akademiai Kiado, 1969. [18] Surzhikov ST. Computing experiment in construction of radiating models of the mechanics of radiating gas. Moscow: Science, 1992 [in Russian]. [19] Partidge H, LanghoL SR, Lengs
www.elsevier.com/locate/jqsrt
The program complex for computation of spectroscopic characteristics of atomic and molecular gases in UV, visible and IR spectral ranges for a wide range of temperatures and pressures Andrew S. Abaturova , Eugeny A. Gavrilina , Natalia N. Naumovaa , Stanislav B. Petrova , Alexander P. Smirnova;∗ , M.B. Kiselevb a
Research Institute of Physical Optics, Optics of Lasers and Informative Optical Systems, Pochtamtskaja Street 3, St-Petersburg, 199000, Russia b Vavilov’s State Optical Institute, Birghevaya line, 12, St-Petersburg, 199034, Russia Received 16 December 2002; accepted 31 March 2003
Abstract The program complex intended for calculations, on the personal computer, of spectroscopic properties of separate gases and their mixes in UV, visible and IR ranges is submitted in this work. It consists of algorithms describing spectroscopic characteristics of the neutral and ionized atoms and molecules; banks of initial data, physical, thermodynamic and spectroscopic constants, parameters and package of applied programs. The complex allows the computation of parameters of
∗
Corresponding author. Tel.: +7-812-3280462. E-mail addresses: [email protected] (A.S. Abaturov), [email protected] (E.A. Gavrilin), [email protected] (N.N. Naumova), petrov s [email protected] (S.B. Petrov), [email protected] (A.P. Smirnov), [email protected] (M.B. Kiselev). 0022-4073/$ - see front matter ? 2003 Published by Elsevier Ltd. doi:10.1016/S0022-4073(03)00178-X
216
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
1. Introduction Software-realizable databases of the optical characteristics of the heated-up gases have diversi
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
217
[9,11–13]. The maximal value of the vibrational quantum number vmax , limiting value of rotational quantum number Jlim , and also probabilities electronic, vibrational and rotational transitions were determined using [14,15]. Franck–Condon factors of electronic transitions of diatomic molecules are taken from [16] and HPonl–London factors were rated over [17]. Besides calculations of parameters of
218
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
Fig. 1. Main menu of program complex for computation of spectroscopic characteristics.
Fig. 2. Line positions of the electronic transition (B3 –A3 ) (7– 0) band of the N2 molecule.
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
Fig. 3. Line intensities of the electronic transition (B3 –A3 ) (0 – 0) band of the N2 molecule.
Fig. 4. H>onl-London factors of the electronic transition (B3 –A3 ) (0 – 0) band of the N2 molecule.
219
220
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
Fig. 5. Absorption coeAcient of the electronic transition (B2 + –X2 + ) of the nitric oxide (NO).
Fig. 6. Comparison of theoretical emission spectrum Partidge [19] and simulated spectrum of the electronic transition (B2 + –X2 + ) of the oxide aluminum (AlO) of the present work.
kind are presented in Figs. 2–4. The -systems (B2 + –X2 + ) NO in range 36 000 –50 000 cm−1 for 3000 K with averaging on rotational structure (black line) and designed in view of
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
221
Fig. 7. Comparison of a simulated high-temperature CN spectrum for the electronic transition (B2 + –X2 + ) by Lago [20] and calculated spectrum in this work.
The complex includes a program for testing and providing comparisons of results of accounts with the experimental as graphs, taking experimental or theoretical spectral characteristics of hightemperature gases from the references. Comparison between our simulated spectrum (gray line) and the theoretical emission spectrum (black line) at 2000 K for the AlO blue–green band system (B2 + –X2 + ) [19] is shown in Fig. 6. It can be seen that the AlO lines are well reproduced in position. Simulated absorption spectrum of the CN violet system (B2 + –X2 + , R" = 0) (gray line) for nonequilibrium temperature conditions Trot = 5000 K, Tvib = 8000 K [20] and our calculated (black line) spectrum are given in Fig. 7. Acknowledgements Authors express their sincere gratitude to I.V. Dvornikov for the interest shown in the work and for discussions on working materials. References [1] Kamenschikov VA, Plastinin JuA, Nikolaev VM, Novitskij LA. Radiating properties of gases at heats. Moscow: Mechanical Engineering, 1971 [in Russian]. [2] Khmelinin BA, Plastinin JuA. Radiation and absorption of molecules H2 O, CO2 , CO and HCl at 300 –3000 K. TSAGI Trans. 1975;(1656):102–147 [in Russian]. [3] Rothman LS, Gamache RR, Tipping RH, et al. The HITRAN molecular database: editions of 1991 and 1992. JQSRT 1992;48:469–507.
222
A.S. Abaturov et al. / Journal of Quantitative Spectroscopy & Radiative Transfer 84 (2004) 215 – 222
[4] Kuznetsova LA, Surzhikov ST. The atlas of spectral sections of absorption of electronic and vibrational systems of strips of diatomic molecules. Moscow: IPM PAN, 1997 [in Russian]. [5] Koryshev OV, Nogotkov DO, Protasov JuJu, Teleh VD. Thermodynamic, optical and transport properties of working substances of plasma and photon power installations. Moscow: Bauman’s MVTU, 1999 [in Russian]. [6] Stepanov KL, Stanchits LK, Stankevich JuA. Bank of optical–physical characteristics for the decision of tasks radiating plasma dynamic. J Appl Spectrosc 2000;67:238–43. [in Russian]. [7] Vojtsehovskaja OK, Peshkov AA, Tarasenko MM, Sheludjakov TJu. Information system for accounts of the spectral characteristics of the heated up gases CO, CO2 and H2 (HOT-GAS 2.0). Izv High schools Phys 2000; (8):43–51 [in Russian]. [8] Vargaftika NB, editor. In: Reference book on thermalphysic to properties of gases and liquids. Moscow: Science, 1972 [in Russian]. [9] Glushko VP, editor. In: Thermodynamic properties of individual substances. Reference media in 4 volumes. Moscow: Science, 1978 [in Russian]. [10] Penner SS. Quantitative molecular spectroscopy and gas emissivities. Reading, MA: Addison-Wesley, 1959. [11] Herzberg G. Molecular spectra and molecular structure. I. Diatomic molecules. Van Nostrand, New York, 1939. [12] Herzberg G. The spectra and structures of simple free radicals. Canada: National Research Council, 1971. [13] Huber KP, Herzberg G. Molecular spectra and molecular structure: constants of diatomic molecular. Van Nostrand and Reinhold, New York, 1979. [14] Kuznetsova LA, Kuz’menko NE, Kuzjakov JuJu, Plastinin JuA. Probabilities of optical transitions of diatomic molecules. Moscow: Science, 1980 [in Russian]. [15] Kuz’menko NE, Kuznetsova LA, Matveev VK. Dependences of strengths of electronic transitions of diatomic molecules due to the wavelength. Opt Spectrosc 1982;53:235–8. [in Russian]. [16] Kuz’menko NE, Kuznetsova LA, Kuzjakov JuJu. The factors Franck–Condon of diatomic molecules. Moscow: Moscow State University, 1984 [in Russian]. [17] Kovac I. Rotational structure in the spectra of diatomic molecules. Budapest: Akademiai Kiado, 1969. [18] Surzhikov ST. Computing experiment in construction of radiating models of the mechanics of radiating gas. Moscow: Science, 1992 [in Russian]. [19] Partidge H, LanghoL SR, Lengs