The multiconfigurational-reference internally contracted configuration interaction/complete basis set study of the excited states of the trifluoride anion F3-

Journal of Chemical Physics

Volumn 129, Issue 19, 2008, Pages

  Czernek, Jiří ^a   Živný, Oldřich ^a,b  

^a INSTITUTE OF MACROMOLECULAR CHEMISTRY   (Czech Republic)

^b BRNO UNIVERSITY OF TECHNOLOGY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

CESIUM; ELECTRONIC STATES; EQUATIONS OF MOTION; EXCITATION ENERGY; NEGATIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

ADIABATIC EXCITATION ENERGIES; BASIS SETS; BOUND STATES; CLUSTER SINGLES; COMPLETE BASIS SETS; COMPUTATIONAL PROTOCOLS; CONFIGURATION INTERACTIONS; RELIABLE ESTIMATES; SYMMETRY GROUPS; TRIPLET ELECTRONIC STATES; TRIPLET ENERGIES; VERTICAL TRANSITIONS;

EXCITED STATES;

EID: 56849133817     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3020764     Document Type: Article

References (29)

1. B. S. Ault and L. Andrews, J. Am. Chem. Soc. 0002-7863 10.1021/ja00422a058 98, 1591 (1976).
2. R. D. Hunt, C. Thompson, P. Hassanzadeh, and L. Andrews, Inorg. Chem. 0020-1669 10.1021/ic00080a031 33, 388 (1994).
3. A. A. Tuinman, A. A. Gakh, R. J. Hindel, and R. N. Compton, J. Am. Chem. Soc. 121, 8397 (1999). 0002-7863
4. A. Artau, K. E. Nizzi, B. T. Hill, L. S. Sunderlin, and P. G. Wenthold, J. Am. Chem. Soc. 0002-7863 10.1021/ja001613e 122, 10667 (2000).
5. B. Brada and P. C. Hiberty, J. Am. Chem. Soc. 126, 14890 (2004). 0002-7863
6. T. G. Wright and E. P. F. Lee, Mol. Phys. 79, 995 (1993). 0026-8976
7. O. Coufal, P. Sezemsk, and O. Živn, J. Phys. D 0022-3727 10.1088/0022-3727/38/8/026 38, 1265 (2005).
8. P. J. Knowles and H. -J. Werner, Theor. Chim. Acta 0040-5744 10.1007/BF01117405 84, 95 (1992).
9. J. Czernek and O. Živn, Chem. Phys. 0301-0104 10.1016/j.chemphys. 2007.12.009 344, 142 (2008).
10. J. Czernek and O. Živn, Chem. Phys. Lett. 457, 54 (2008). 0009-2614
11. J. Czernek and O. Živn, Mol. Phys. 106, 1761 (2008). 0026-8976
12. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.462569 96, 6796 (1992).
13. H. -J. Werner and P. J. Knowles, J. Chem. Phys. 0021-9606 10.1063/1.455556 89, 5803 (1988).
14. P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)87412-8 145, 514 (1988).
15. H. -J. Werner and P. J. Knowles, J. Chem. Phys. 0021-9606 10.1063/1.448627 82, 5053 (1985).
16. P. J. Knowles and H. -J. Werner, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(85)80025-7 115, 259 (1985).
17. W. C. Ermler, H. C. Hsieh, and L. B. Harding, Comput. Phys. Commun. 0010-4655 10.1016/0010-4655(88)90076-8 51, 257 (1988).
18. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.470645 103, 4572 (1995).
19. K. A. Peterson, D. E. Woon, and T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.466884 100, 7410 (1994).
20. S. A. Kucharski, M. Woch, M. Musia, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.1416173 115, 8263 (2001).
21. S. Hirata, J. Chem. Phys. 0021-9606 10.1063/1.1753556 121, 51 (2004).
22. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, Version 2006.1. R. Lindh, F. R. Manby, M. Schütz, see http://www.molpro.net.
23. R. A. Kendall, E. Apra, D. E. Bernholdt, Comput. Phys. Commun. 0010-4655 10.1016/S0010-4655(00)00065-5 128, 260 (2000).
24. P. A. Cahill, E. D. Clifford, and J. C. Martin, J. Am. Chem. Soc. 0002-7863 10.1021/ja00308a032 107, 6359 (1985).
25. C. Sosa, C. Lee, G. Fitzgerald, and A. Eades, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(93)85196-U 211, 265 (1993).
26. F. Mota and J. J. Novoa, J. Chem. Phys. 105, 8777 (1996). 0021-9606
27. G. L. Heard, C. J. Marsden, and G. E. Scuseria, J. Phys. Chem. 0022-3654 10.1021/j100190a046 96, 4359 (1992).
28. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
29. W. Eisfeld and K. Morokuma, J. Chem. Phys. 0021-9606 10.1063/1.1370065 114, 9430 (2001).