Ab initio calculation of the electronic structures of the3Φ ground and5Φ excited states of CoH

Journal of Chemical Physics

Volumn 126, Issue 14, 2007, Pages

  Tomonari, Mutsumi ^a   Okuda, Rei ^b   Nagashima, Umpei ^c,d   Tanaka, Kiyoshi ^e   Hirano, Tsuneo ^c,f  

^a NEC CORPORATION   (Japan)

^b Hewlett Packard Japan Ltd   (Japan)

^c NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^d JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^e HOKKAIDO UNIVERSITY   (Japan)

^f OCHANOMIZU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; EXCITED STATES; EXCITONS; GROUND STATE; HARMONIC ANALYSIS; MOLECULAR DYNAMICS;

CONFIGURATION INTERACTION; DAVIDSON'S CORRECTION; HARMONIC FREQUENCY; SLATER TYPE BASIS FUNCTIONS;

COBALT COMPOUNDS;

EID: 34247239914     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2711193     Document Type: Article

References (32)

1. A. Heimer, Z. Phys. 104, 448 (1937).
2. L. Klynning and H. Neuhaus, Z. Naturforsch. A 18, 1142 (1963).
3. L. Klynning and M. Kronekvist, Phys. Scr. 6, 61 (1972).
4. L. Klynning and M. Kronekvist, Phys. Scr. 7, 72 (1973).
5. L. Klynning and M. Kronekvist, Phys. Scr. 24, 21 (1981).
6. A. E. S. Miller, C. E. Feigerle, and W. C. Lineberger, J. Chem. Phys. 87, 1549 (1987).
7. S. P. Beaton, K. M. Evenson, T. Nelis, and J. M. Brown, J. Chem. Phys. 89, 4446 (1988).
8. K. Lipus, T. Nelis, E. Bachem, and W. Urban, Mol. Phys. 68, 1171 (1989).
9. T. D. Varberg, E. J. Hill, and R. W. Field, J. Mol. Spectrosc. 138, 630 (1989).
10. S. P. Beaton, K. M. Evenson, and J. M. Brown, J. Mol. Spectrosc. 164, 395 (1994).
11. M. Barnes, A. J. Merer, and G. F. Metha, J. Mol. Spectrosc. 173, 100 (1995).
12. R. S. Ram, P. F. Bernath, and S. P. Davis, J. Mol. Spectrosc. 173, 158 (1995).
13. R. S. Ram, P. F. Bernath, and S. P. Davis, J. Mol. Spectrosc. 175, 1 (1996).
14. I. E. Gordon, R. J. Le Roy, and P. F. Bernath, J. Mol. Spectrosc. 237, 11 (2006).
15. G. Das, J. Chem. Phys. 74, 5766 (1981).
16. D. P. Chong, S. R. Langhoff, C. W. Bauschlicher, Jr., S. P. Walch, and H. Partridge, J. Chem. Phys. 85, 2850 (1986).
17. J. Anglada, P. J. Bruna, and F. Grein, J. Chem. Phys. 92, 6732 (1990).
18. M. Freindorf, C. M. Marian, and B. A. Hess, J. Chem. Phys. 99, 1215 (1993).
19. V. Barone and C. Adamo, Int. J. Quantum Chem. 61, 443 (1997).
20. K. Tanaka, M. Sekiya, and M. Yoshimine, J. Chem. Phys. 115, 4558 (2001).
21. K. Tanaka, T. Sakai, and H. Terashima, Theor. Chim. Acta 76, 213 (1989).
22. T. Sakai and K. Tanaka, Theor. Chim. Acta 85, 451 (1993).
23. K. Tanaka and Y. Mochizuki, Theor. Chem. Acc. 98, 165 (1997).
24. T. Yamaki, M. Sekiya, and K. Tanaka, Chem. Phys. Lett. 376, 487 (2003).
25. E. Clementi and C. Roetti, Atomic Data and Nuclear Data Tables, Vol. 14 (Academic Press, New York, 1974).
26. M. Sekiya and K. Tanaka (private communication).
27. B. H. Lengthfield III, J. Chem. Phys. 73, 382 (1980).
28. B. H. Lengthfield III and B. Liu, J. Chem. Phys. 75, 478 (1981).
29. B. Liu and M. Yoshimine, J. Chem. Phys. 74, 612 (1981).
30. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
31. C. W. Bauschlicher, Jr., S. R. Langhoff, and A. Komornicki, Theor. Chim. Acta 77, 263 (1990).
32. M. Tomonari, Y. Mochizuki, and K. Tanaka, Theor. Chem. Acc. 101, 332 (1999).