Insights into dynamics of the S2 state of thiophosgene from ab initio calculations

Journal of Chemical Physics

Volumn 121, Issue 14, 2004, Pages 6830-6834

  Zhang, Feng ^a   Lin, Ling ^a   Fang, Wei Hai ^a  

^a BEIJING NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHLORINE COMPOUNDS; CORRELATION METHODS; DISSOCIATION; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; FLUORESCENCE; GROUND STATE; IONIZATION; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; QUANTUM THEORY;

ELECTRONIC STATES; MULTIREFERENCE CONFIGURATION INTERACTION METHOD; QUANTUM YIELD; THIOPHOSGENE;

ELECTRON ENERGY LEVELS;

EID: 7544243682     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1791553     Document Type: Article

References (43)

1. P. J. Wagner, in CRC Handbook of Organic Photochemistry and Photobiology, edited by W. M. Horspool, P.-S. Song (CRC Press, Boca Raton, 1995), p. 449.
2. E. W.-G. Diau, C. Kotting, and A. H. Zewail, ChemPhysChem 2, 273 (2001); 2, 294 (2001); 3, 57 (2001); 3, 79 (2001), and references therein.
3. E. W.-G. Diau, C. Kotting, and A. H. Zewail, ChemPhysChem 2, 273 (2001); 2, 294 (2001); 3, 57 (2001); 3, 79 (2001), and references therein.
4. E. W.-G. Diau, C. Kotting, and A. H. Zewail, ChemPhysChem 2, 273 (2001); 2, 294 (2001); 3, 57 (2001); 3, 79 (2001), and references therein.
5. E. W.-G. Diau, C. Kotting, and A. H. Zewail, ChemPhysChem 2, 273 (2001); 2, 294 (2001); 3, 57 (2001); 3, 79 (2001), and references therein.
6. A. G. Griesbeck and H. Heckroth, J. Am. Chem. Soc. 124, 396 (2002).
7. W.-H. Fang, J. Am. Chem. Soc. 121, 8376 (1999); W.-H. Fang and R.-Z. Liu, ibid. 122, 10886 (2000); X.-B. Chen, W.-H. Fang, and D.-C. Fang, ibid. 125, 9689 (2003); H.-Y. He and W.-H. Fang, ibid. 125, 16139 (2003). and references therein.
8. W.-H. Fang, J. Am. Chem. Soc. 121, 8376 (1999); W.-H. Fang and R.-Z. Liu, ibid. 122, 10886 (2000); X.-B. Chen, W.-H. Fang, and D.-C. Fang, ibid. 125, 9689 (2003); H.-Y. He and W.-H. Fang, ibid. 125, 16139 (2003). and references therein.
9. W.-H. Fang, J. Am. Chem. Soc. 121, 8376 (1999); W.-H. Fang and R.-Z. Liu, ibid. 122, 10886 (2000); X.-B. Chen, W.-H. Fang, and D.-C. Fang, ibid. 125, 9689 (2003); H.-Y. He and W.-H. Fang, ibid. 125, 16139 (2003). and references therein.
10. W.-H. Fang, J. Am. Chem. Soc. 121, 8376 (1999); W.-H. Fang and R.-Z. Liu, ibid. 122, 10886 (2000); X.-B. Chen, W.-H. Fang, and D.-C. Fang, ibid. 125, 9689 (2003); H.-Y. He and W.-H. Fang, ibid. 125, 16139 (2003). and references therein.
11. N. Yamamoto, M. Olivucci, P. Celani, F. Bernardi, and M. A. Robb, J. Am. Chem. Soc. 120, 2391 (1998), and references therein.
12. H. Morrison, Y.-L. Lu, and D. Carlson, J. Phys. Chem. A 102, 5421 (1998).
13. A. Maciejewski and R. P. Steer, Chem. Rev. (Washington, D.C.) 93, 67 (1993), and references therein.
14. R. P. Steer, Rev. Chem. Intermed. 4, 1 (1981), and references therein.
15. R. P. Steer and V. Ramamurthy, Acc. Chem. Res. 21, 380 (1988).
16. J. R. McDonald and L. E. Brus, Chem. Phys. Lett. 16, 587 (1972).
17. H. Okabe, J. Chem. Phys. 66, 2058 (1977).
18. M. Szymanski, A. Maciejewski, and R. P. Steer, J. Phys. Chem. 96, 7857 (1992).
19. D. C. Moule, I. R. Burling, H. Liu, and E. C. Lim, J. Chem. Phys. 111, 5027 (1999).
20. D. C. Mode and E. C. Lim, J. Chem. Phys. 110, 9341 (1999).
21. D. C. Moule, R. H. Judge, H. Liu, and E. C. Lim, J. Chem. Phys. 113, 3937 (2000).
22. D. C. Moule and E. C. Lim, J. Phys. Chem. A 106, 3072 (2002).
23. T. Fujiwara, D. C. Moule, and E. C. Lim, J. Phys. Chem. A 107, 10223 (2003).
24. D. J. Clouthier, A. R. Knight, R. P. Steer, and P. A. Hackett, Chem. Phys. Lett. 70, 89 (1980).
25. S. Z. Levine, A. R. Knight, and R. P. Steer, Chem. Phys. Lett. 29, 73 (1974).
26. T. Oka, A. R. Knight, and R. P. Steer, J. Chem. Phys. 63, 2414 (1975).
27. T. Oka, A. R. Knight and R. P. Steer, J. Chem. Phys. 66, 699 (1977).
28. R. H. Judge and D. C. Moule, J. Mol. Spectrosc. 80, 363 (1980).
29. R. N. Dixon and C. M. Western, J. Mol. Spectrosc. 115, 74 (1986).
30. M. Ludwiczak, D. R. Latimer, and R. P. Steer, J. Mol. Spectrosc. 147, 414 (1991).
31. B. Simard, V. J. MacKenzie, P. A. Hackett and R. P. Steer, Can. J. Chem. 72, 745 (1994).
32. G. S. Ondrey and R. Bersohn, J. Chem. Phys. 79, 175 (1983).
33. T. S. Einfeld, C. Maul, and K.-H. Gericke, J. Chem. Phys. 117, 1123 (2002).
34. A. M. Warsylewicz, K. J. Falk, and R. P. Steer, Chem. Phys. Lett. 352, 48 (2002).
35. T. Fujiwara, E. C. Lim, and D. C. Moule, J. Chem. Phys. 119, 7741 (2003).
36. T. Fujiwara, D. C. Moule, and E. C. Lim, Chem. Phys. Lett. 389, 165 (2004).
37. W. Kedzierski, J. Borbely, J. Mutus, S. Amlin, and J. W. McConkey, J. Chem. Phys. 120, 9087 (2004).
38. A. Kapur, R. P. Steer, and P. G. Mezey, J. Chem. Phys. 70, 745 (1979).
39. B. Simard, A. E. Bruno, P. G. Mezey, and R. P. Steer, Chem. Phys. 103, 75 (1986).
40. B. Strickler and M. Gruebele, Chem. Phys. Lett. 349, 137 (2001).
41. M. J. Frisch, G. W. Tracks, H. B. Schlegel et al., GAUSSIAN 03, Revision A.1, Gaussian Inc., Pittsburgh, PA, 2003.
42. MOLPRO is a package of ab initio programs written by H.-J. Werner, and P. J. Knowles, with contributions from J. Almlof, R. D. Amos, D. L. Cooper et al.
43. S. H. Lin, J. Chem. Phys. 44, 3759 (1966).