Ab initio calculations on SCl 2 and low-lying cationic states of SCl 2 + Franck-Condon simulation of the UV photoelectron spectrum of SCl 2

Journal of Chemical Physics

Volumn 125, Issue 10, 2006, Pages

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

FRANCK-CONDON SIMULATION; RESTRICTED-SPIN COUPLED-CLUSTER SINGLE-DOUBLE PLUS PERTURBATIVE TRIPLE EXCITATION; UV PHOTOELECTRON SPECTRUM;

COMPUTER SIMULATION; ELECTRONS; IONIZATION; PHOTOELECTRON SPECTROSCOPY; PHOTOIONIZATION; POSITIVE IONS; ULTRAVIOLET SPECTROSCOPY;

SULFUR COMPOUNDS;

DIVALENT CATION; SULFUR DERIVATIVE; SULFUR MONOCHLORIDE;

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

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

EID: 33748695350     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2202734     Document Type: Article

References (43)

1. E. P. F. Lee, D. K. W. Mok, F.-T. Chau, and J. M. Dyke, J. Chem. Phys. 125, 104304 (2006), following paper.
2. M. de Leeuw, R. Mooyman, and C. A. de Lange, Chem. Phys. 34, 287 (1978).
3. F.-T. Chau, D. K. W. Mok, E. P. F. Lee, and J. M. Dyke, ChemPhysChem 6, 2037 (2005).
4. J. M. Dyke, E. P. F. Lee, D. K. W. Mok, and F.-T. Chau, ChemPhysChem 6, 2046 (2005).
5. E. P. F. Lee, D. K. W. Mok, F.-T. Chau, and J. M. Dyke, J. Chem. Phys. 121, 2962 (2004).
6. E. P. F. Lee, D. K. W. Mok, J. M. Dyke, and F.-T. Chau, J. Chem. Phys. 106, 10130 (2002).
7. D. W. K. Mok, E. P. F. Lee, F.-T. Chau, D.-C. Wang, and J. M. Dyke, J. Chem. Phys. 113, 5791 (2000).
8. R. J. Colton and J. W. Rabalais, J. Electron Spectrosc. Relat. Phenom. 3, 345 (1974).
9. B. Solouki, P. Rosmus, and H. Bock, Chem. Phys. Lett. 26, 20 (1974).
10. R. Kaufel, G. Vahl, R. Minkwitz, and H. Baumgartel, Zeit. Fur Anorgan. Und Allgem. Chem. 481, 207 (1981).
11. G. L. Gutsev, J. Phys. Chem. 96, 10242 (1992).
12. Y. Drozdova, R. Steudel, W. Koch, K. Miaskiewicz, and I. A. Topol, Chem.-Eur. J. 5, 1936 (1999).
13. S. Coriani, D. Marchesan, J. Gauss, C. Hattig, T. Helgaker, and P. Jorgensen, J. Chem. Phys. 123, 184107 (2005).
14. J. H. Wang and V. H. Smith, Z. Naturforsch., A: Phys. Sci. 48, 699 (1993).
15. K. J. Borve, L. J. Saethre, and S. Svensson, Chem. Phys. Lett. 310, 439 (1999).
16. H. Stammreich, R. Forneris, and K. Sone, J. Chem. Phys. 23, 972 (1955).
17. T. Shimanouchi. J. Phys. Chem. Ref. Data 6, 993 (1972).
18. R. Sovie and J. Tremblay, Can. J. Spectrosc. 17, 73 (1972).
19. S. G. Frankiss and D. J. Harrison, Spectrochim. Acta, Part A 31, 161 (1975).
20. D. Bielefeldt and H. Willner, Spectrochim. Acta, Part A 36, 989 (1980).
21. M. Feuerhahn and G. Vahl, Inorg. Nucl. Chem. Lett. 16, 5 (1980).
22. R. Minkwitz, U. Nass, and J. Sawatzki, J. Fluorine Chem. 31, 175 (1986).
23. R. Steudel, D. Jensen, and B. Plinke, Z. Naturforsch. B 42, 163 (1987).
24. K. J. Palmer, J. Am. Chem. Soc. 60, 2360 (1938).
25. D. P. Stevenson and I. Y. Beach, J. Am. Chem. Soc. 60, 2872 (1938).
26. R. W. Davis and M. C. L. Gerry, J. Mol. Spectrosc. 65, 455 (1977).
27. L. Bizzocchi, L. Cludi, C. D. Esposti, and A. Giorgi, J. Mol. Spectrosc. 204, 275 (2000).
28. K. Gholivand and A. Eskami, Phosphorus, Sulfur Silicon Relat. Elem. 116, 269 (1996).
29. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
30. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
31. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
32. K. A. Peterson and T. H. Dunning, J. Chem. Phys. 117, 10548 (2002).
33. E. P. F. Lee, J. M. Dyke, F.-T. Chau, and W.-K. Chow, Chem. Phys. Lett. 376, 465 (2003).
34. H.-J. Werner, P. J. Knowles, R. D. Amos et al., MOLPRO, a package of ab initio programs version 2002.1.
35. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999).
36. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
37. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
38. W. Meyer, P. Botschwina, and P. Burton, J. Chem. Phys. 84, 891 (1986).
39. S. Carter and N. C. Handy, J. Chem. Phys. 87, 4294 (1987).
40. J. E. Dennis, Jr., D. M. Gay, and R. E. Welsh, ACM Trans. Math. Softw. 7, 348 (1981).
41. J. K. G. Watson, Mol. Phys. 19, 465 (1970).
42. F.-T. Chau, J. M. Dyke, E. P. F. Lee, and D. K. W. Mok, J. Chem. Phys. 115, 5816 (2001).
43. F. T. Chau, J. M. Dyke, E. P. F. Lee, and D. K. W. Mok, J. Chem. Phys. 118, 4025 (2003).