Combined Jahn-Teller and Pseudo-Jahn-Teller effect in the CO3 molecule: A seven-state six-mode problem

Journal of Chemical Theory and Computation

Volumn 5, Issue 10, 2009, Pages 2679-2686

  Liu, Yang ^a   Bersuker, Isaac B ^a   Zou, Wenli ^a   Boggs, James E ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 73949156361     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct9002515     Document Type: Article

References (35)

1. Katakis, D.; Taube, H. J. Chem. Phys. 1962, 36, 416-422
2. Moll, N. G.; Clutter, D. R.; Thompson, W. E. J. Chem. Phys. 1966, 45, 4469-4481
3. DeMore, W. B.; Dede, C. J. Phys. Chem. 1970, 74, 2621-2625
4. Jacox, M. E.; Milligan, D. E. J. Chem. Phys. 1971, 54, 919-926
5. Yung, Y. L.; Demore, W. B.; Pinto, J. P. Geophys. Res. Lett. 1991, 18, 13-16
6. Yung, Y. L.; Lee, A. Y. T.; Irion, F. W.; DeMore, W. B.; Wen, J. J. Geophys. Res. 1997, 102, 10857-10866
7. Perri, M. J.; Van Wyngarden, A. L.; Lin, J. J.; Lee, Y. T.; Boering, K. A. J. Phys. Chem. A 2004, 108, 7995-8001
8. Bennett, C. J.; Jamieson, C.; Mebel, A. M.; Kaiser, R. I. Phys. Chem. Chem. Phys. 2004, 6, 735-746
9. Kaiser, R. I.; Mebel, A. M. Chem. Phys. Lett. 2008, 465, 1-9
10. Ung, A. Y.; Schiff, H. I. Can. J. Chem. 1966, 44, 1981-1991
11. Weissberger, E.; Breckenridge, W. H.; Taube, H. J. Chem. Phys. 1967, 47, 1764-1769
12. Jamieson, C. S.; Mebel, A. M.; Kaiser, R. I. Chem. Phys. Chem. 2006, 7, 2508-2513
13. Van de Guchte, W. J.; Zwart, J. P.; Mulder, J. J. C. J. Mol. Struct. (THEOCHEM) 1987, 152, 213-229
14. Castro, M. A.; Sylvio, S. Chem. Phys. Lett. 1991, 177, 98-102
15. Mebel, A. M.; Hayashi, M.; Kislov, V. V.; Lin, S. H. J. Phys. Chem. A 2004, 108, 7983-7994
16. Kowalczyk, T.; Krylov, A. I. J. Phys. Chem. A 2007, 111, 8271-8276
17. Bersuker, I. B. The Jahn-Teller Effect; Cambridge University Press: Cambridge, U. K., 2006.
18. Garcia-Fernandez, P.; Bersuker, I. B.; Boggs, J. E. Phys. Rev. Lett. 2006, 96, 163005
19. Qin, C.; Soo, T.-Y. J. Mol. Struct. (THEOCHEM) 2009, 897, 32-35
20. Stanton, J. F. J. Chem. Phys. 2007, 126, 134309
21. Toyozawa, Y.; Inoue, M. J. Phys. Soc. Jpn. 1965, 20, 1289-1290
22. Toyozawa, Y.; Inoue, M. J. Phys. Soc. Jpn. 1966, 21, 1663-1679
23. Bersuker, I. B.; Polinger, V. Z. Vibronic interactions in Molecules and Crystals; Springer-Verlag: Berlin, 1989.
24. Polinger, V. Z. Private communication, 2009.
25. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
27. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
28. Knowles, P. J.; Werner, H.-J. Theor. Chim. Acta 1992, 84, 95-103
29. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053-5063
30. Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1-12
31. Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321-326
32. Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 165, 513-522
33. Raghavachari, K.; Pople, J. A.; Replogle, E. S.; Head-Gordon, M. J. Phys. Chem. 1990, 94, 5579-5586
34. Werner, H.-J. MOLPRO, version 2006.1; University College Cardiff Consultants Limited: Cardiff, Wales, 2006.
35. Stanton, J. F. ACES II, version 2.5.0; University of Florida: Gainesville, FL, 2006.