X̃1A1, ã3B1, and Ã1 B1 States of SiCl2: Ab Initio Calculations and Simulation of Emission Spectra

Journal of Physical Chemistry A

Volumn 103, Issue 25, 1999, Pages 4925-4932

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

^a HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000537204     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984801o     Document Type: Article

References (33)

1. Suzuki, M.; Washida, N.; Inone, G. Chem. Phys. Lett. 1986, 131, 24.
2. Sameith, D.; Monch, J. P.; Tiller, H. J.; Schade, K. Chem. Phys. Lett. 1986, 128, 438.
3. Du, K.; Chen, X.; Setser, D. W. Chem. Phys. Lett. 1991, 181, 344.
4. Sekiya, H.; Nishimura, Y.; Tsuji, M. Chem. Phys. Lett. 1991, 176, 477.
5. Karolczak, J.; Clouthier, D. J. Chem. Phys. Lett. 1993, 201, 409.
6. Tanimoto, M.; Takeo, H.; Matsumura, C.; Fujitake, M.; Hirota, E. J. Chem. Phys. 1989, 91, 2102.
7. Mejier, G.; Henze, J.; Meerts, W. L.; Ter Meulen, J. J. J. Mol. Spectrosc. 1989, 138, 251.
8. Mass, G.; Hauge, R. H.; Margrave, J. L. Z. Anorg. Allgem. Chem. 1972, 392, 295.
9. Milligan, D.; Jacox, M. E. J. Chem. Phys. 1968, 49, 1938.
10. Hargittai, I.; Schultz, G.; Tremmel, J.; Kagramov, N. O.; Maltsev, A. K.; Nefedov, O. M. J. Am. Chem. Soc. 1983, 105, 2895.
11. Hopfe, V.; Mosebach, H.; Erhand, M.; Mayer, M. J. Mol Struct. 1995, 347, 331.
12. Coon, J. B.; De Wames, R. E.; Lloyd, C. M. J Mol. Spectrosc. 1962, 8, 285.
13. Ruzsicska, B. P.; Jodhan, A. A.; Safarik, I.; Strausz, O. P.; Bell, T. N. Chem. Phys. Lett. 1985, 113, 67.
14. Ha, T. K.; Nguyen, M. T.; Kerins, M. C.; Fitzpatrick, J. Chem. Phys. 1986, 103, 243.
15. Gosavi, R. K.; Strausz, O. P. Chem. Phys. Lett. 1996, 123, 65.
16. Gordon, M. S.; Nelson, W. Organometallics 1995, 14, 1067.
17. Su, M. D.; Schlegel, H. B. J. Phys. Chem. 1993, 97, 8732.
18. Ho, P.; Coltrin, M. E.; Binkley, J. S.; Melius, C. F. J. Phys. Chem. 1985, 89, 4647.
19. Shin, S. K.; Goddard, W. A.; Beauchamp, J. L. J. Phys. Chem. 1990, 94, 6963.
20. Sicilia, E.; Toscano, M.; Mineva, T.; Russo, N. Int. J. Quantum Chem. 1997, 61, 571.
21. Kudo, T.; Nagase, S.; Washida, N. To be published; see ref 1.
22. Wadt, W. R.; Hay, P. J. J Chem. Phys. 1985, 82, 284.
23. Gaussian 94, Revision D4; Frisch, M. F.; Trucks, G. W.; Schegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian Inc.: Pittsburgh, PA, 1995.
24. GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel, P. Sherwood, with contributions from R. D. Amos, R. J. Buenker, M. Dupuis, N. C. Handy, I. H. Hillier, P. J. Knowles, V. Bonacic-Koutecky, W. van Niessen, R. J. Harrison, A. P. Rendell, V. R. Saunders, and A. J. Stone. This package is derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software, Catalog., Vol. 1, Program No. QG01 (GAMESS), 1980.
25. Langhoff, S. R.; Davidson, E. R. Int. J. Quantum Chem. 1974, 8, 61.
26. Duschinsky, F. Acta Physiochem. URSS 1937, 7, 55.
27. Lee, E. P. F.; Wang, D. C.; Chau, F. T, J. Phys. Chem. 1996, 100, 19795.
28. Chau, F. T.; Lee, E. P. F.; Wang, D. C. J. Phys. Chem. 1997, A101, 1374.
29. Chen, P. In Unimolecular and Bimolecular Ion-Molecule Reaction Dynamics; Ng, C. Y., Baer, T., Powis, I., Eds.; J. Wiley: Chichester, UK, 1994.
30. McDouall, J. J.; Peasley, K.; Robb, M. A. Chem. Phys. Lett. 1988, 148, 183.
31. Watts, J. D.; Fanz, J. A.; Bartlett, R. J. Chem. Phys. Lett. 1996, 249, 496.
32. Lee, E. P. F.; Warschkow, O.; Wright, T. G. Chem. Phys. Lett. 1997, 277, 264.
33. Chau, F. T.; Dyke, J. M.; Lee, E. P. F.; Wang, D. C. J Electron Spectrosc. Relat. Phenom. 1998, 97, 33.