Equation-of-motion coupled-cluster study of jahn-teller effect in X 2E CF 3O • and CF 3S •

International Journal of Quantum Chemistry

Volumn 106, Issue 13, 2006, Pages 2609-2616

  Marenich, Aleksandr V ^a   Boggs, James E ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

Ab initio; Equation of motion; Jahn Teller; Methoxy; Spin orbit; Vibronic

Indexed keywords

EQUATION-OF-MOTION COUPLED-CLUSTER METHOD (EOMIP); GEOMETRY OPTIMIZATIONS; JAHN-TELLER DISTORTIONS; METHOXY RADICALS;

EQUATIONS OF MOTION; GROUND STATE; MOLECULAR STRUCTURE; NONLINEAR DISTORTION; OPTIMIZATION;

FLUORINE COMPOUNDS;

EID: 33749160115     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20986     Document Type: Conference Paper

References (29)

1. Bersuker, I. B. Chem Rev 2001, 101, 1067.
2. Barckholtz, T. A.; Miller, T. A. Int Rev Phys Chem 1998, 17, 435.
3. Marenich, A. V.; Boggs, J. E. J Phys Chem A 2004, 108, 10594.
4. Marenich, A. V.; Boggs, J. E. J Chem Phys 2005, 122, 024308/1.
5. Marenich, A. V.; Boggs, J. E. J Chem Theory Comput 2005, 1, 1162.
6. Barckholtz, T. A.; Yang, M.-C.; Miller, T. A. Mol Phys 1999, 97, 239.
7. Li, Z.; Francisco, J. S. Chem Phys Lett 1991, 186, 336.
8. Saathoff, H.; Zellner, R. Chem Phys Lett 1993, 206, 349.
9. Argüello, G. A.; Willner, H. J Phys Chem A 2001, 105, 3466.
10. Powers, D. E.; Pushkarsky, M. B.; Yang, M.-C.; Miller, T. A. J Phys Chem A 1997, 101, 9846.
11. Cullen, W. R.; Frost, D. C.; Pun, M. T. Inorg Chem 1970, 9, 1976.
12. Andrews, L.; Hawkins, M.; Withnall, R. Inorg Chem 1985, 24, 4234.
13. Clemitshaw, K. C.; Sodeau, J. R. J Phys Chem 1989, 93, 3552.
14. Wallington, T. J.; Hurley, M. D.; Schneider, W. F. Chem Phys Lett 1993, 213, 442.
15. Rengarajan, R.; Setser, D. W.; DesMarteau, D. D. J Phys Chem 1994, 98, 10568.
16. Romano, R. M.; Delia Védova, C. O.; Czarnowski, J. Int J Chem Kinet 2003, 35, 532.
17. Wallington, T. J.; Ball, J. C. Chem Phys Lett 1995, 234, 187.
18. Barckholtz, T. A.; Miller, T. A. J Phys Chem A 1999, 103, 2321.
19. Francisco, J. S.; Li, Z.; Williams, I. H. Chem Phys Lett 1991, 186, 343.
20. Cui, Q.; Morokuma, K. Chem Phys Lett 1996, 263, 54.
21. Solomonik, V. G. Ab Initio Studies of Force Fields, Vibrational Spectra, and Structure of Inorganic Molecules and Ions (Doctor in Chemistry Thesis); Moscow State University: Moscow, Russia, 1993.
22. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. Int J Quantum Chem Quantum Chem Symp 1992, 26, 879.
23. Stanton, J. F.; Bartlett, R. J. J Chem Phys 1993, 98, 7029.
24. Stanton, J. F.; Gauss, J. J Chem Phys 1994, 101, 8938.
25. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
26. Peterson, K. A.; Dunning, T. H., Jr. J Chem Phys 2002, 117, 10548.
27. Nakano, H. J Chem Phys 1993, 99, 7983.
28. Fedorov, D. G.; Koseki, S.; Schmidt, M. W.; Gordon, M. S. Int Rev Phys Chem 2003, 22, 551.
29. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J Comput Chem 1993, 14, 1347.