Ab initio calculations on SF2 and its low-lying cationic states: Anharmonic Franck-Condon simulation of the uv photoelectron spectrum of SF 2

Journal of Chemical Physics

Volumn 125, Issue 10, 2006, Pages

  Lee, Edmond P F ^a,b   Mok, Daniel K W ^a   Chau, Foo Tim ^a   Dyke, John M ^b  

^a HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; FUNCTIONS; IONIZATION; OPTIMIZATION; PERTURBATION TECHNIQUES; POSITIVE IONS; POTENTIAL ENERGY; ULTRAVIOLET RADIATION;

ANHARMONIC FRANCK-CONDON SIMULATION; DUSCHINSKY ROTATION; POTENTIAL ENERGY FUNCTIONS (PEF);

SULFUR COMPOUNDS;

CATION; FLUORIDE; SULFUR DERIVATIVE; SULFUR FLUORIDE;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; PHOTOCHEMISTRY; SPECTROSCOPY; ULTRAVIOLET RADIATION; VIBRATION;

CATIONS; COMPUTER SIMULATION; ELECTRONS; FLUORIDES; PHOTOCHEMISTRY; SPECTRUM ANALYSIS; SULFUR COMPOUNDS; ULTRAVIOLET RAYS; VIBRATION;

EID: 33748699405     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2227380     Document Type: Article

References (42)

1. K. L. Baluja and J. A. Tossell, J. Phys. B 37, 609 (2004).
2. D. R. Johnson and F. X. Powell, Science 164, 950 (1969).
3. Y. Endo, S. Saito, E. Hirota, and T. Chikaraishi, J. Mol. Spectrosc. 77, 222 (1979).
4. W. H. Kirchhoff, D. R. John, and F. X. Powell, J. Mol. Spectrosc. 48, 157 (1973).
5. J. C. Deroche, H. Burger, P. Schulz, and H. Willner, J. Mol. Spectrosc. 89, 269 (1981).
6. R. J. Glinski, C. D. Taylor, and F. W. Kutzler, J. Phys. Chem. 96, 6196 (1990).
7. Q. X. Li, J. N. Shu, Q. Zhang, S. Q. Yu, L. M. Zhang, C. X. Chen, and X. X. Ma, J. Phys. Chem. A 102, 7233 (1998).
8. Q. X. Li, Q. Zhang, J. N. Shu, S. Q. Yu, Q. H. Song, C. X. Chen, and X. X. Ma, Chem. Phys. Lett. 305, 79 (1999).
9. X. G. Zhou, Q. X. Li, Q. Zhang, S. Q. Yu, C. X. Chen, and X. X. Ma, J. Electron Spectrosc. Relat. Phenom. 108, 135 (2000).
10. X. G. Zhou, S. Q. Yu, Z. Y. Sheng, X. X. Ma, Y. J. Lui, M. B. Huang, and Q. X. Li, Surf. Rev. Lett. 9, 69 (2002).
11. T. Ziegler and G. L. Gutsev, J. Chem. Phys. 96, 7623 (1992).
12. R. A. King, J. M. Galbraith, and H. F. Schaefer III, J. Phys. Chem. 100, 6061 (1996).
13. Z. L. Cai and J. L. Bai, Chem. Phys. Lett. 220, 109 (1994).
14. Y.-J. Liu, M.-B. Huang, X. Zhou, and S. Yu, Chem. Phys. Lett. 345, 505 (2001).
15. Y.-J. Liu and M.-B. Huang, Chem. Phys. Lett. 360, 400 (2002).
16. H. Yu, J. D. Goddard, and D. J. Clouthier, Chem. Phys. Lett. 178, 341 (1991).
17. D. L. Hildenbrand, J. Phys. Chem. 77, 879 (1973).
18. W. Gombler, A. Hess, and H. Willner, Z. Anorg. Allg. Chem. 469, 135 (1980).
19. O. Losking and H. Willner, Z. Anorg. Allg. Chem. 530, 169 (1985).
20. D. M. de Leeuw, R. Mooyman, and C. A. de Lange, Chem. Phys. 34, 287 (1978).
21. Y. S. Cheung, Y.-T. Chen, C. Y. Ng, S.-W. Chiu, and W.-K. Li, J. Am. Chem. Soc. 117, 9725 (1995).
22. K. K. Irikura, J. Chem. Phys. 102, 5357 (1995).
23. C. Thomas, Chem. Phys. Lett. 44, 475 (1976).
24. D. W. K. Mok, E. P. F. Lee, F.-T. Chau, D.-C. Wang, and J. M. Dyke, J. Chem. Phys. 113, 5791 (2000).
25. F.-T. Chau, J. M. Dyke, E. P. F. Lee, and D. K. W. Mok, J. Chem. Phys. 115, 5816 (2001).
26. J. M. Dyke, E. P. F. Lee, D. K. W. Mok, and F.-T. Chau, ChemPhysChem 6, 2046 (2005).
27. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
28. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
29. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
30. K. A. Peterson and T. H. Dunning, J. Chem. Phys. 117, 10548 (2002).
31. E. P. F. Lee, J. M. Dyke, F.-T. Chau, and W.-K. Chow, Chem. Phys. Lett. 376, 465 (2003).
32. H. J. Werner, D. J. Knowles, R. D. Amos et al., MOLPRO, a package of ab initio programs, Version 2002.1.
33. D. K. W. Mok, F.-T. Chau, E. P. F. Lee, and J. M. Dyke, ChemPhysChem 6, 719 (2005).
34. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
35. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
36. W. Meyer, P. Botschwina, and P. Burton, J. Chem. Phys. 84, 891 (1986).
37. S. Carter and N. C. Handy, J. Chem. Phys. 87, 4294 (1987).
38. J. E. Dennis, Jr., D. M. Gay, and R. E. Welsh, ACM Trans. Math. Softw. 7, 348 (1981);
39. ACM Trans. Math. Softw. 7, 369 (1981).
40. J. K. G. Watson, Mol. Phys. 19, 465 (1970).
41. M. A. Ali, K. K. Irikuraa, and Y.-K. Kim, Int. J. Mass. Spectrom. 201, 187 (2000).
42. R. D. Johnson III and J. W. Hudgens, J. Phys. Chem. 94, 3272 (1990).