Ground and valence-excited states of SF: A multireference configuration interaction with single and double excitations+Q study

Journal of Chemical Physics

Volumn 122, Issue 19, 2005, Pages

  Yang, Xinzheng ^a   Boggs, James E ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHARGE TRANSFER; ELECTRONS; MICROWAVES; PARAMAGNETIC RESONANCE; SEMICONDUCTOR LASERS; SPECTROMETERS;

COUPLED ELECTRON PAIR APPROXIMATION (CEPA); HARTREE-FOCK (HF) WAVE FUNCTIONS; VANDERSLICE MODIFICATION METHODS; VIBRATIONAL FREQUENCIES;

GROUND STATE;

FLUORIDE; SULFUR DERIVATIVE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; ENERGY TRANSFER; THEORETICAL MODEL; VIBRATION;

COMPUTER SIMULATION; ELECTRONS; ENERGY TRANSFER; FLUORIDES; MODELS, THEORETICAL; SULFUR COMPOUNDS; VIBRATION;

EID: 21444447169     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1897380     Document Type: Article

References (45)

1. W. D. McGrath and T. Morrow, Nature (London) 212, 746 (1966).
2. A. Carrington, G. N. Currie, P. N. Dyer, D. H. Levy, and T. A. Miller, Chem. Commun. (London) 13, 641 (1967).
3. A. Carrington, Proc. R. Soc. London, Ser. A 302, 291 (1967).
4. A. Carrington, G. N. Currie, P. N. Dyer, and D. H. Levy, J. Chem. Phys. 50, 2726 (1969).
5. A. Carrington, Proc. Colloq. AMPERE (At. Mol. Etud. Radio Elec.), edited by, P. Averbuch, (North-Holland Pub. Co., Amsterdam, Netherland, 1969).
6. G. Di Lonardo and A. Trombetti, Trans. Faraday Soc. 66, 2694 (1970).
7. C. R. Byfleet, A. Carrington, and D. K. Russell, Mol. Phys. 20, 271 (1971).
8. T. Amano and E. Hirota, J. Mol. Spectrosc. 45, 417 (1973).
9. D. L. Hildenbrand, J. Phys. Chem. 77, 897 (1973).
10. K. Takagi and T. Kojima, Jpn. J. Appl. Phys. 13, 1195 (1974).
11. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure IV (Van Nostrand, Princeton, NJ, 1979).
12. T. Kiang and R. N. Zare, J. Am. Chem. Soc. 102, 4024 (1980).
13. Y. Endo, K. Nagai, C. Yamada, and E. Hirota, J. Mol. Spectrosc. 92, 443 (1982).
14. Y. Endo, K. Nagai, C. Yamada, and E. Hirota, J. Mol. Spectrosc. 97, 213 (1983).
15. E. Hirota, J. Phys. Chem. 87, 3375 (1983).
16. R. R. Reddy, A. S. R. Reddy, and T. V. R. Rao, J. Quant. Spectrosc. Radiat. Transf. 35, 167 (1986).
17. M. L. Langford, D. P. Almeida, and F. M. Harris, Int. J. Mass Spectrom. Ion Processes 98, 147 (1990).
18. I. Morino and K. M. T. Yamada, J. Mol. Spectrosc. 207, 10 (2001).
19. P. A. G. O'Hare and A. C. Wahl, J. Chem. Phys. 53, 2834 (1970).
20. P. A. G. O'Hare, J. Chem. Phys. 59, 3842 (1973).
21. A. L. Companion, Theor. Chim. Acta 25, 268 (1972).
22. V. Staemmler, Theor. Chim. Acta 62, 69 (1982).
23. T. Ziegler and G. L. Gutsev, J. Chem. Phys. 96, 7623 (1992).
24. K. K. Irikura, J. Chem. Phys. 102, 5357 (1995).
25. R. A. King, J. M. Galbraith, and H. F. Schaefer III, J. Phys. Chem. 100, 6061 (1996).
26. C. W. Bauschlicher, Jr. and A. Ricca, J. Phys. Chem. A 102, 4722 (1998).
27. O. Živný and J. Czernek, Chem. Phys. Lett. 308, 165 (1999).
28. I. M. B. Nielsen, S. L. Zou, J. M. Bowman, and C. L. Janssen, Chem. Phys. Lett. 352, 26 (2002).
29. K. L. Baluja and J. A. Tossell, J. Phys. B 36, 19 (2003).
30. C. E. Moore, Atomic Energy Levels (U.S. National Bureau of Standards, Washington, D.C., 1971).
31. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
32. P. J. Bruna, S. D. Peyerimhoff, and R. J. Buenker, Chem. Phys. Lett. 72, 278 (1981).
33. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
34. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
35. P. J. Knowles and H.-J. Werner, Theor. Chim. Acta 84, 95 (1992).
36. H.-J. Werner, P. J. Knowles et al., MOLPRO, version 2002.6 (2003).
37. R. J. Le Roy, Chemical Physics Research Report CP-642R3 (University of Waterloo, Waterloo, Ontario, Canada, 2001).
38. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974).
39. B. A. Hess, Phys. Rev. A 33, 3742 (1986).
40. A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys. 98, 1823 (2000).
41. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
42. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
43. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992).
44. H. Okabe, Photochemistry of Small Molecules (Wiley-Interscience, New York, 1978).
45. M. C. Heaven, Chem. Soc. Rev. 15, 405 (1986).