Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller States

Journal of Physical Chemistry A

Volumn 111, Issue 33, 2007, Pages 8271-8276

  Kowalczyk, Timothy ^a   Krylov, Anna I ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; EXCITATION ENERGY; GROUND STATE; ISOMERS; MOLECULAR ORBITALS; POTENTIAL ENERGY SURFACES;

CARBON TRIOXIDE; EQUILIBRIUM STRUCTURES; TRANSITION DIPOLES; VIBRONIC INTERACTIONS;

CARBON INORGANIC COMPOUNDS;

EID: 34548557318     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp073627d     Document Type: Article

References (28)

1. Moll, N. G.; Clutter, D. R.; Thompson, W. E. J. Chem. Phys. 1966, 45, 4469.
2. Jacox, M. E.; Milligan, D. E. J. Chem. Phys. 1971, 54, 919.
3. Pople, J. A.; Seeger, U.; seeger, R.; Schleyer, P. v. R. J. Comput. Chem. 1980, 199.
4. Guchte, W. J. v. d.; Zwart, J. P.; Mulder, J. J. C. J. Mol. Struct. (THEOCHEM) 1986, 152, 213.
5. Froese, R. D. J.; Goddard, J. D. J. Phys. Chem. 1993, 97, 7484.
6. Averyanov, A. S.; Khait, Yu. G.; Puzannov, Yu. V. J. Mol. Struct. (THEOCHEM) 1999, 94, 459.
7. Abreu, E. P.; Castro, M. A.; Costa, M. F.; Canuto, S. J. Mol. Spectrosc. 2000, 202, 281.
8. Bennett, C. J.; Jamieson, C.; Mebel, A. M.; Kaiser, R. I. Phys. Chem. Chem. Phys. 2004, 6, 735.
9. Mebel, A. M.; Hayashi, M.; Kislov, V. V.; Lin, S. H. J. Phys. Chem. A 2004, 108, 7983.
10. Jamieson, C. S.; Mebel, A. M.; Kaiser, R. I. Comput. Phys. Chem. 2006, 7, 2508.
11. Canutom, S.; Diercksen, G. H. F. Chem. Phys. 1987, 120, 375.
12. Davidson, E. R.; Borden, W. T. J. Phys. Chem. 1983, 87, 4783.
13. Crawford, T. D.; Stanton, J. F.; Allen, W. D.; Schaefer, H. F. J., III. Chem. Phys. 1997, 107, 10626.
14. Stanton, J. F. J. Chem. Phys. 2001, 115, 10382.
15. Russ, N. J.; Crawford, T. D.; Tschumper, G. S. J. Chem. Phys. 2005, 120, 7298.
16. Stanton, J. F. J. Chem. Phys. 2007, 126, 134309.
17. Vanovschi, V.; Krylov, A. I.; Wenthold, P. G. Theor. Chim. Acta, in press.
18. Löwdin, P.-O. Rev. Mod. Phys. 1963, 35, 496.
19. Crawford, T. D.; Kraka, E.; Stanton, J. F.; Cremer, D. J. Chem. Phys. 2001, 114, 10638.
20. Koch, H.; Jørgen, Aa.; Jensen, H.; Jørgensen, P.; Helgaker, T. J. Chem. Phys. 1990, 93, 3345.
21. Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029.
22. Levchenko, S. V.; Krylov, A. I. J. Chem. Phys. 2004, 120, 175.
23. Hirata, S.; Nooijen, M.; Bartlett, R. J. Chem. Phys. Lett. 2000, 326, 255.
24. Slipchenko, L. V.; Krylov, A. I. J. Chem. Phys. 2005, 123, 84107.
25. Helgaker, T.; Jørgensen, P.; Olsen, J. Molecular electronic structure theory; John Wiley & Sons: New York, 2000.
26. Shao, Y. et al. Phys. Chem. Chem. Phys. 2006, 8, 3172.
27. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACES II, 1993. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
28. Eisfeld, W.; Morokuma, K. J. Chem. Phys. 2000, 113, 5587.