A study of spin-orbit vibronic-coupling effects in the over(A, ∼) 3 Π state of CCX (X = O, S, Se) and CNY (Y = N, P, As)

Chemical Physics Letters

Volumn 446, Issue 4-6, 2007, Pages 256-261

  Mishra, Sabyashachi ^a   Domcke, Wolfgang ^a   Poluyanov, Leonid V ^b  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EXCITED STATES; ORBITS; PERTURBATION TECHNIQUES; SPIN DYNAMICS;

RENNER TELLER COUPLING; VIBRONIC STRUCTURES;

ELECTRONIC STRUCTURE;

EID: 34548852223     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.08.065     Document Type: Article

References (32)

1. Renner R. Z. Phys. 92 (1934) 172
2. Pople J.A., and Longuet-Higgins H.C. Mol. Phys. 1 (1958) 372
3. Brown J.M., and Jørgensen F. Adv. Chem. Phys. 52 (1983) 117
4. Rosmus P., and Chambaud G. In: Ng C.Y. (Ed). Photoionization and Photodetachment vol. 10A (2000), World Scientific, Singapore (Chapter 5)
5. Pople J.A. Mol. Phys. 3 (1960) 16
6. Bethe H.A., and Salpeter E.E. Quantum Mechanics for One- and Two- Electron Atoms (1957), Springer, Berlin
7. Bunker P., and Jensen P. Molecular Symmetry and Spectroscopy (1998), NRC Research Press, Ottawa
8. Mishra S., Poluyanov L.V., and Domcke W. J. Chem. Phys. 126 (2007) 134312
9. Hougen J.T. J. Chem. Phys. 36 (1962) 1874
10. Jacox M.E., Milligan D.E., Moll N.G., and Thompson W.E. J. Chem. Phys. 43 (1965) 3734
11. Moll N.G., and Thompson W.E. J. Chem. Phys. 44 (1966) 2684
12. Devillers M.C., and Ramsay D.A. Can. J. Phys. 49 (1971) 2839
13. DeKock R.L., and Weltner W. J. Am. Chem. Soc. 93 (1971) 7106
14. Bondybey V.E., and English J.H. J. Chem. Phys. 67 (1977) 664
15. Pitts W.M., Donnelly V.M., Baronavski A.P., and McDonald J.R. Chem. Phys. 61 (1981) 451
16. Yamada C., Kanamori H., Horiguchi H., Tsuchiya S., and Hirota E. J. Chem. Phys. 84 (1986) 2573
17. Fujitake M., Kiryu R., and Ohashi N. J. Mol. Spectrosc. 154 (1992) 169
18. Abe H., Kikuchi T., Takahashi K., Fujitake M., and Ohashi N. J. Mol. Spectrosc. 167 (1994) 353
19. Moassen-Ahmadi N., Sandilands D.W.D., and Boére R.T. Chem. Phys. Lett. 265 (1997) 563
20. Clifford E.P., et al. J. Phys. Chem. A 102 (1998) 7100
21. Fulara J., Grutter M., Wyss M., and Maier J.P. J. Phys. Chem. A 102 (1998) 3459
22. Brown S., and Schaefer III H. J. Phys. Chem. A 104 (2000) 3603
23. Yamaguchi Y., and Schaefer III H. J. Chem. Phys. 120 (2004) 9536
24. Carter S., Handy N., and Tarroni R. Mol. Phys. 103 (2005) 1131
25. Dolg M. In: Schwerdtfeger P. (Ed). Relativistic Electronic Structure Theory, Part 1. Fundamentals (2004), Elsevier, Amsterdam
26. Wilson A.K., Woon D.E., Peterson K.A., and Dunning Jr. T.H. J. Chem. Phys. 110 (1999) 7667
27. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
28. Stoll H., Metz B., and Dolg M. J. Comput. Chem. 23 (2002) 767
29. Martin J.M.L., and Sundermann A. J. Chem. Phys. 114 (2001) 3408
30. Mishra S., Vallet V., Poluyanov L.V., and Domcke W. J. Chem. Phys. 123 (2005) 124104
31. Herzberg G. Electronic Spectra and Electronic Structure of Polyatomic Molecules vol. III (1966), Van Nostrand, New York
32. Molpro 2002.6, A package of ab initio programs, 2003. See http://www.molpro.net.