Molecular spectroscopy beyond the born-oppenheimer approximation: A computational study of the CF 3O and CF 3S radicals

Journal of Physical Chemistry A

Volumn 111, Issue 44, 2007, Pages 11214-11220

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

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; BORN-OPPENHEIMER ADIABATIC APPROXIMATION; NUCLEAR DYNAMICS; SPIN-ORBIT COUPLING;

BORN APPROXIMATION; CLUSTER ANALYSIS; EIGENVALUES AND EIGENFUNCTIONS; MOLECULAR SPECTROSCOPY; PERTURBATION TECHNIQUES;

FREE RADICALS;

EID: 36349024268     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp070495f     Document Type: Article

References (47)

1. Born, M.; Oppenheimer, R. Ann. Phys. 1927, 84, 457.
2. Conical Intersections: Electronic Structure, Dynamics & Spectroscopy; Domcke, W., Yarkony, D. R., Koppel, H., Eds.; World Scientific: River Edge, NJ, 2004.
3. Schreiber, E. Femtosecond Real-Time Spectroscopy of Small Molecules and Clusters; Springer: New York, 1998.
4. Barckholtz, T. A.; Miller, T. A. Int. Rev. Phys. Chem. 1998, 17, 435.
5. Applied Laser Spectroscopy: Techniques, Instrumentation, and Applications; Andrews, D. L., Ed.; VCH: New York, 1992.
6. In Molecular Dynamics and Spectroscopy by Stimulated Emission Pumping; Dai, H.-L., Field, R. W., Eds.; World Scientific: Singapore, 1995.
7. Baer, M. Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections; Wiley-Interscience: Hoboken, NJ, 2006.
8. Mead, C. A.; Truhlaø, D. G. J. Chem. Phys. 1982, 77, 6090.
9. Berry, M. V. Proc. R. Soc. London A 1984, 392, 45.
10. Mead, C. A.; Truhlar, D. G. J. Chem. Phys. 1979, 70, 2284.
11. Mead, C. A. Rev. Mod. Phys. 1992, 64, 51.
12. Garcia-Fernandez, P.; Bersuker, I. B.; Boggs, J. E. Phys. Rev. Lett. 2006, 96, 163005-1.
13. Yarkony, D. R. J. Phys. Chem. A 2001, 105, 6277.
14. Jahn. H. A.; Teller, E. Proc. R. Soc. London A 1937, 161, 220.
15. Englman, R. The Jahn-Teller Effect in Molecules and Crystals; Wiley-Interscience: New York, 1972.
16. Bersuker, I. B. The Jahn-Teller Effect; Cambridge University Press: Cambridge, U.K., 2006.
17. Viel, A.; Eisfeld, W. J. Chem. Phys. 2004, 120, 4603.
18. Garcia-Fernandez, P.; Bersuker, I. B.; Aramburu, J. A.; Barriuso, M. T.; Moreno, M. Phys. Rev. B 2005, 71, 184117-1.
19. Ham, F. S. Phys. Rev. 1965, 138, 1727.
20. Barckholtz, T. A.; Yang, M.-C.; Miller, T. A. Mol. Phys. 1999, 97, 239.
21. Marenich, A. V.; Boggs, J. E. Int. J. Quantum Chem. 2006, 106, 2609.
22. Marenich, A. V.; Boggs, J. E. J. Chem. Phys. 2005, 122, 024308-1.
23. Marenich, A. V.; Boggs, J. E. J. Chem. Theory Comput. 2005, 1, 1162.
24. Wigner, E. P. Group Theory and its Application to the Quantum Mechanics of Atomic Spectra; Academic Press: New York, 1959.
25. Mead, C. A. J. Chem. Phys. 1979, 70, 2276.
26. Koizumi, H.; Sugano, S. J. Chem. Phys. 1995, 102, 4472.
27. Schön, J.; Köppel, H. J. Chem. Phys. 1998, 108, 1503.
28. Hougen, J. T. J. Mol. Spectrosc. 1980, 81, 73.
29. Bunker, P. R.; Jensen, P. Molecular Symmetry and Spectroscopy, 2nd ed.; NRC Research: Ottawa, Canada, 1998.
30. Flurry, R. L., Jr. Symmetry Groups: Theory and Chemical Applications; Prentice Hall: Englewood Cliffs, NJ, 1980.
31. Domcke, W.; Mishra, S.; Poluyanov, L. V. Chem. Phys. 2006, 322, 405.
32. Sliznev, V. V. Private communication. Solomonik, V. G. Doctor in Chemistry Thesis, Moscow State University, 1993.
33. Stanton. J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. Int. J. Quantum Chem.: Quantum Chem. Symp. 1992, 26, 879.
34. Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029.
35. Stanton, J. F.; Gauss, J. J. Chem. Phys. 1994, 101, 8938,
36. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
37. Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
38. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, U.S.A., and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact Karen Schuchardt for further information.
39. 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.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347.
40. Fedorov, D. G.; Koseki, S.; Schmidt, M. W.; Gordon, M. S. Int. Rev. Phys. Chem. 2003, 22, 551.
41. Nakano, H. J. Chem. Phys. 1993, 99, 7983.
42. Nakajima, T.; Hirao, K. Chem. Phys. Lett. 1999, 302, 383.
43. Köppel, H.; Domcke, W.; Cederbaum, L. S. Adv. Chem. Phys. 1984, 57, 59.
44. Jacox, M. E. J. Phys. Chem. Ref. Data 2003, 32, 1.
45. Arguello, G. A.; Willner, H. J. Phys. Chem. A 2001, 105, 3466.
46. Andrews, L.; Hawkins, M.; Withnall, R. Inorg. Chem. 1985, 24, 4234.
47. Clemitshaw, K. C.; Sodeau, J. R. J. Phys. Chem. 1989, 93, 3552.