Volumes and Issues
Home » Optics and Spectroscopy » Year 2022, issue 12 » Article p. 1517
<<<>>>
Energetic and radiative properties of the A2Sigma+-X2 system of the OH radical: ab initio calculation and non-adiabatic simulation
Russian version
DOI: 10.21883/EOS.2022.12.55236.4015-22
Kozlov S. V. 1, Pazyuk E. A. 1
1Lomonosov Moscow State University, Moscow, Russia
Email: kozlovsv@my.msu.ru, pazyuk@phys.chem.msu.ru
PDF
A quantum-chemical model for non-adiabatic simulation of the energetic and radiative properties of the A2Sigma+-X2 system of the OH radical is presented. The electronic structure parameters (potential energy functions and electronic matrix elements of the spin-orbit and the electron-rotation interactions) are obtained by means of ab initio calculation. The reliability of the performed calculations is confirmed by comparing ab initio estimates with experimental values for the spin-orbit splitting, the -doubling parameters of the X2 state, and the γ-doubling of the A2Sigma+ state. The frequencies and Einstein coefficients for rovibronic transitions between the A2Sigma+ and X2 states are simulated in a wide range of rovibrational excitations. The obtained values are in quantitative agreement with the data available from literature. Keywords: OH radical, ab initio calculation, non-adiabatic interaction, fine structure, radiative transition probability.
  1. J. Melendez, B. Barbuy. Astrophys. J., 575 (1), 474 (2002). DOI: 10.1086/341142
  2. M. Asplund, N. Grevesse, A.J. Sauval, C.A. Prieto, D. Kiselman. Astronomy \& Astrophysics, 417 (2), 751 (2004). DOI: 10.1051/0004-6361:20034328
  3. J.R. Goicoechea, J. Cernicharo. Astrophys. J., 576 (1), 77 (2002). DOI: 10.1086/343062
  4. G. Piccioni, P. Drossart, L. Zasova, A. Migliorini, J.C. Gerard, F.P. Mills, A. Shakun, A. Garci a Munoz, N. Ignatiev, D. Grassi, V. Cottini, F.W. Taylor, S. Erard, Astronomy \& Astrophysics, 483 (3), 29 (2008). DOI: 10.1051/0004-6361:200809761
  5. R.G. Prinn, R.F. Weiss, B.R. Miller, J. Huang, F.N. Alyea, D.M. Cunnold, P.J. Fraser, D.E. Hartleyand, P.G. Simmonds. Science, 269 (5221), 187 (1995). DOI: 10.1126/science.269.5221.187
  6. R. Atkinson, J. Arey. Chem. Rev., 103 (12), 4605 (2003). DOI: 10.1021/cr0206420
  7. J. Lelieveld, F.J. Dentener, W. Peters, M.C. Krol. Atmos. Chem. Phys., 4 (9/10), 2337 (2004). DOI: 10.5194/acp-4-2337-2004
  8. A.B. Meinel. Astrophys. J., 111, 555 (1950). DOI: 10.1086/145321
  9. P.C. Cosby, T.G. Slanger. Can. J. Phys., 85 (2), 77 (2007). DOI: 10.1139/p06-088
  10. J.S. Brooke, P.F. Bernath, C.M. Western, C. Sneden, M. Afsar, G. Li, I.E. Gordon. JQSRT, 168, 142 (2016). DOI: 10.1016/j.jqsrt.2015.07.021
  11. T.B. Settersten, R.L. Farrow, J.A. Gray. Chem. Phys. Lett., 369 (5-6), 584 (2003). DOI: 10.1016/S0009-2614(03)00022-8
  12. C. Amiot, J.P. Maillard, J. Chauville. J. Mol. Spectrosc., 87 (1), 196 (1981). DOI: 10.1016/0022-2852(81)90089-8
  13. J.A. Coxon. J. Mol. Spectrosc., 58 (1), 1 (1975). DOI: 10.1016/0022-2852(75)90153-8
  14. J.A. Coxon, A.D. Sappey, R.A. Copeland. J. Mol. Spectrosc., 145 (1), 41 (1991). DOI: 10.1016/0022-2852(91)90349-F
  15. J. Luque, D.R. Crosley. J. Chem. Phys., 109 (2), 439 (1998). DOI: 10.1063/1.476582
  16. K.L. Steffens, J. Luque, J.B. Jeffries, D.R. Crosley. J. Chem. Phys., 106 (15), 6262 (1997). DOI: 10.1063/1.473644
  17. M. Yousefi, P.F. Bernath, J. Hodges, T. Masseron. JQSRT, 217, 416 (2018). DOI: 10.1016/j.jqsrt.2018.06.016
  18. J.A. Coxon. Can. J. Phys., 58 (7), 933-949 (1980). DOI: 10.1139/p80-129
  19. G. Stark, J.W. Brault, M.C. Abrams. JOSA B, 11 (1), 3-32 (1994) DOI: 10.1364/JOSAB.11.00000
  20. R.A. Copeland, J.B. Jeffries, D.R. Crosley. J. Mol. Spectrosc., 143 (1), 183-185 (1990). DOI: 10.1016/0022-2852(90)90270-Z
  21. E.L. Derro, I.B. Pollack, L.P. Dempsey, M.E. Greenslade, Yu. Lei, D.C. Radenovic, M.I. Lester. J. Chem. Phys., 122 (24), 244313 (2005). DOI: 10.1063/1.1937387
  22. O.N. Sulakshina, Yu.G. Borkov. Proc. SPIE, 11916, 119160C (2021). DOI: 10.1117/12.2604362
  23. I.E. Gordon, L.S. Rothman, R.J. Hargreaves, R. Hashemi, E.V. Karlovets, F.M. Skinner, E.K. Conway, C. Hill, R.V. Kochanov, Y. Tan, P. Wcislo, A.A. Finenko, K. Nelson, P.F. Bernath, M. Birk, V. Boudon, A. Campargue, K.V. Chance, A. Coustenis, B.J. Drouin, J.-M. Flaud, R.R. Gamache, J.T. Hodges, D. Jacquemart, E.J. Mlawer, A.V. Nikitin, V.I. Perevalov, M. Rotger, J. Tennyson, G.C. Toon, H. Tran, V.G. Tyuterev, E.M. Adkins, A. Baker, A. Barbe, E. Cane, A.G. Csaszar, A. Dudaryonok, O. Egorov, A.J. Fleisher, H. Fleurbaey, A. Foltynowicz, T. Furtenbacher, J.J. Harrison, J.-M. Hartmann, V.-M. Horneman, X. Huang, T. Karman, J. Karns, S. Kassi, I. Kleiner, V. Kofman, F. Kwabia-Tchana, N.N. Lavrentieva, T.J. Lee, D.A. Long, A.A. Lukashevskaya, O.M. Lyulin, V.Yu. Makhnev, W. Matt, S.T. Massie, M. Melosso, S.N. Mikhailenko, D. Mondelain, H.S.P. Muller, O.V. Naumenko, A. Perrin, O.L. Polyansky, E. Raddaoui, P.L. Raston, Z.D. Reed, M. Rey, C. Richard, R. Tobi'as, I. Sadiek, D.W. Schwenke, E. Starikova, K. Sung, F. Tamassia, S.A. Tashkun, J. Vander Auwera, I.A. Vasilenko, A.A. Vigasin, G.L. Villanueva, B. Vispoel, G. Wagner, A. Yachmenev, S.N. Yurchenko. JQSRT, 277, 107949 (2022). DOI: 10.1016/j.jqsrt.2021.107949
  24. A.D. Sappey, R.A. Copeland. J. Mol. Spectrosc., 143 (1), 160--168 (1990). DOI: 10.1016/0022-2852(90)90267-T
  25. R.A. Copeland, B.R. Chalamala, J.A. Coxon. J. Mol. Spectrosc., 161 (1), 243--252 (1993). DOI: 10.1006/jmsp.1993.1229
  26. P.F. Bernath, R. Colin. J. Mol. Spectrosc., 257 (1), 20 (2009). DOI: 10.1016/j.jms.2009.06.003
  27. E.S. Hwang, J.B. Lipson, R.W. Field, J.A. Dodd. J. Phys. Chem. A, 105 (25), 6030 (2001). DOI: 10.1021/jp010088i
  28. A.E. Douglas. Can. J. Phys., 52 (4), 318 (1974). DOI: 10.1139/p74-044
  29. K.P. Huber, F. Holland, J.A. Coxon. J. Chem. Phys., 96 (2), 1005 (1992). DOI: 10.1063/1.462187
  30. Y. Chang, Y. Yu, H. Wang, X. Hu, Q. Li, J. Yang, S. Su, Z. He, Z. Chen, L. Che, X. Wang, W. Zhang, G. Wu, D. Xie, M.N.R. Ashfold, K. Yuan, X. Yang. Nature Commun., 10 (1), 1 (2019). DOI: 10.1038/s41467-019-09176-z
  31. S.V. Kozlov, E.A. Pazyuk, A.V. Stolyarov. Opt. Spectrosc., 125 (10), 445 (2018). DOI: 10.1134/S0030400X18100119
  32. H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schutz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A.W. Lloyd, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thosteinsson. MOLPRO, Version 2010.1, a package of ab initio programs [Electronic resource]. URL: https://www.molpro.net
  33. Y.G. Borkov, O.N. Sulakshina, S.V. Kozlov, T.I. Velichko. Opt. Spectrosc., 128 (12), 1789 (2020). DOI: 10.1134/S0030400X20120887
  34. NIST Handbook of Basic Atomic Spectroscopic Data [Electronic resource]. URL: https://www.nist.gov/pml/handbook-basic-atomic-spectroscopic-data
  35. S.R. Langhoff, M.L. Sink, R.H. Pritchard, C.W. Kern. J. Mol. Spectrosc., 96 (1), 200 (1982). DOI: 10.1016/0022-2852(82)90226-0
  36. H. Lefebvre-Brion, R.W. Field. The Spectra and Dynamics of Diatomic Molecules: Revised and Enlarged Edition (Elsevier Academic Press, Amsterdam, 2004)
  37. G. Li, J.J. Harrison, R.S. Ram, C.M. Western, P.F. Bernath. JQSRT, 113 (1), 67 (2012). DOI: 10.1016/j.jqsrt.2011.09.010

Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.

Дата начала обработки статистических данных - 27 января 2016 г.

Publisher:

Ioffe Institute

Institute Officers:

Director: Sergei V. Ivanov

Contact us:

26 Polytekhnicheskaya, Saint Petersburg 194021, Russian Federation
Fax: +7 (812) 297 1017
Phone: +7 (812) 297 2245
E-mail: post@mail.ioffe.ru