Theoretical study of low-lying electronic states of TiCl and ZrCl

Journal of Chemical Physics

Volumn 111, Issue 9, 1999, Pages 3989-3994

  Sakai, Yoshiko ^a   Mogi, Koichi ^a   Miyoshi, Eisaku ^b  

^a KYUSHU UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000355123     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479701     Document Type: Article

References (30)

1. E. A. Shenyavskaya, Y. Y. Kuzyakov, and V. M. Tatevskii, Opt. Spectrosc. 12, 197 (1962).
2. R. L. Diebner and J. G. Kay, J. Chem. Phys. 51, 3547 (1969).
3. J. G. Phillips and S. P. Davis, Astrophys. J., Suppl. Ser. 71, 163 (1989).
4. R. S. Ram and P. F. Bernath, J. Mol. Spectrosc. 186, 113 (1997), and references cited therein.
5. A. I. Boldyrev and J. Simons, J. Mol. Spectrosc. 188, 138 (1998).
6. P. K. Carroll and P. J. Daly, Proc. Roy. Ir. Acad. 61, 101 (1961).
7. K. J. Jordan, R. H. Lipson, N. A. McDonald, and D. S. Yang, Chem. Phys. Lett. 193, 499 (1992).
8. J. G. Phillips, S. P. Davis, and D. C. Galehouse, Astrophys. J., Suppl. Ser. 43, 417 (1980).
9. R. S. Ram and P. F. Bernath, J. Mol. Spectrosc. 186, 335 (1997).
10. P. E. M. Siegbahn, Theor. Chim. Acta 86, 219 (1993).
11. Y. Sakai and S. Huzinaga, J. Chem. Phys. 76, 2537 (1982),
12. Y. Sakai and S. Huzinaga, J. Chem. Phys. 76, 2537 (1982), ibid., 76, 2552 (1982).
13. Y. Sakai, E. Miyoshi, M. Klobukowski, and S. Huzinaga, J. Comput. Chem. 8, 226 (1987).
14. Y. Sakai, E. Miyoshi, M. Klobukowski, and S. Huzinaga, J. Comput. Chem. 8, 256 (1987).
15. Y. Sakai, E. Miyoshi, M. Klobukowski, and S. Huzinaga, J. Chem. Phys. 106, 8084 (1997).
16. E. Miyoshi, Y. Sakai, K. Tanaka, and M. Masamura, J. Mol. Struct.: THEOCHEM 451, 73 (1998).
17. Y. Sakai, E. Miyoshi, and H. Tatewaki, J. Mol. Struct.: THEOCHEM 451, 143 (1998).
18. We adopted the term of model core potential (MCP) in Refs. 15 and 16, instead of the original term of model potential (MP) to avoid confusion with Moller-Plesset (MP) perturbation theory.
19. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
20. T. Tanaka and Y. Mochizuki, Theor. Chem. Acc. 98, 165 (1998).
21. T. Tanaka, T. Sakai, and H. Terashima, Theor. Chim. Acta 76, 213 (1989).
22. T. Sakai and T. Tanaka, Theor. Chim. Acta 85, 451 (1993).
23. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
24. B. H. Lengsfield III, J. Chem. Phys. 73, 382 (1980).
25. B. Liu and M. Yoshimine, J. Chem. Phys. 74, 612 (1981).
26. B. H. Lengsfield III and B. Liu, J. Chem. Phys. 75, 478 (1981). Modules for MCP and CPA were incorporated into the ALCHEMY2 program by E. Miyoshi and K. Tanaka, respectively.
27. S. R. Langhoff, L. G. M. Pettersson, C. W. Bauschlicher, Jr., and H. Partridge, J. Chem. Phys. 86, 268 (1987).
28. E. A. Shenyasvskaya, Yu. Ya. Kuzyakov, and V. M. Tatevskii, Opt. Spectrosc. 12, 197 (1962).
29. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).
30. J. K. Wilmshurst, J. Mol. Spectrosc. 5, 343 (1960).