Ab initio molecular orbital study of ground and low-lying electronic states of CoCN

Journal of Chemical Physics

Volumn 127, Issue 1, 2007, Pages

  Hirano, Tsuneo ^a,b   Okuda, Rei ^b   Nagashima, Umpei ^b   Jensen, Per ^c,d  

^a OCHANOMIZU UNIVERSITY   (Japan)

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

^c UNIVERSITY OF WUPPERTAL   (Germany)

^d UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL GEOMETRY; GROUND STATE;

ELECTRON CORRELATION; MULTIREFERENCE SINGLE;

MOLECULAR STRUCTURE;

EID: 34547842592     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2723110     Document Type: Article

References (36)

1. P. M. Sheridan, M. A. Flory, and L. M. Ziurys, J. Chem. Phys. 121, 8360 (2004).
2. C. T. Kingston, A. J. Merer, and T. D. Varberg, J. Mol. Spectrosc. 215, 106 (2002).
3. P. M. Sheridan and L. M. Ziurys, J. Chem. Phys. 118, 6370 (2003).
4. D. B. Grotjahn, M. A. Brewster, and L. M. Ziurys, J. Am. Chem. Soc. 124, 5895 (2002).
5. M. A. Brewster and L. M. Ziurys, J. Chem. Phys. 117, 4853 (2002).
6. J. Lie and P. J. Dagdigian, J. Chem. Phys. 114, 2137 (2001).
7. T. Hirano, R. Okuda, U. Nagashima, and P. Jensen, Mol. Phys. 105, 599 (2007).
8. G. Das, J. Chem. Phys. 74, 5766 (1981).
9. D. P. Chong, S. R. Langhoff, C. W. Bauschlicher, Jr., S. P. Walch, and H. Partridge, J. Chem. Phys. 85, 2850 (1986).
10. J. Anglada, P. J. Bruna, and F. Grein, J. Chem. Phys. 92, 6732 (1990).
11. M. Freindorf, C. M. Marian, and B. A. Hess, J. Chem. Phys. 99, 1215 (1993).
12. V. Barone and C. Adamo, Int. J. Quantum Chem. 61, 443 (1997).
13. M. Tomonari, R. Okuda, U. Nagashima, K. Tanaka, and T. Hirano, J. Chem. Phys. 126, 144307 (2007).
14. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
15. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am. 66, 1010 (1976).
16. P. G. Szalay and R. J. Bartlett, Chem. Phys. Lett. 214, 481 (1993).
17. H.-J. Werner, P. J. Knowles, MOLPRO, version 2002.6, a package of ab initio programs.
18. R. Pou-Aḿrigo, M. Merchán, I. Nebot-Gil, P.-O. Widmark, and B. O. Roos, Theor. Chim. Acta 92, 149 (1995).
19. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
20. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
21. C. W. Bauschlicher, Jr., S. R. Langhoff, H. Partridge, and L. A. Barnes, J. Chem. Phys. 91, 2399 (1989); Wachters+f basis set from the EMSL Basis Set Library (http://www.emsl.pnl.gov/forms/basisform.html) was employed.
22. C. W. Bauschlicher, Jr., S. R. Langhoff, H. Partridge, and L. A. Barnes, J. Chem. Phys. 91, 2399 (1989); Wachters+f basis set from the EMSL Basis Set Library (http://www.emsl.pnl.gov/forms/basisform.html) was employed.
23. A. J. H. Wachters, J. Chem. Phys. 52, 1033 (1970).
24. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
25. P. J. Knowles and H.-J. Werner, Theor. Chim. Acta 84, 95 (1992).
26. A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, Mol. Phys. 98, 1823 (2000).
27. NIST Atomic Spectra Database Levels Form, http://physics.nist.gov/ PhysRefData/ASD/levels_form.html
28. K. Tanaka, M. Sekiya, and M. Yoshimine, J. Chem. Phys. 115, 4558 (2001).
29. T. A. Dixon and R. C. Woods, J. Chem. Phys. 67, 3956 (1977).
30. S. E. Bradforth, E. H. Kim, D. W. Arnold, and D. M. Neumark, J. Chem. Phys. 98, 800 (1993).
31. T. Hirano, R. Okuda, U. Nagashima, V. Špirko, and P. Jensen, J. Mol. Spectrosc. 236, 234 (2006).
32. D. R. Lide, Jr. and R. L. Kuczkowski, J. Chem. Phys. 46, 4768 (1967).
33. C. Matsumura and D. R. Lide, Jr., J. Chem. Phys. 50, 71 (1969).
34. D. R. Lide, Jr. and C. Matsumura, J. Chem. Phys. 50, 3080 (1969).
35. K. A. Walker, C. J. Evans, S.-H. K. Suh, M. C. L. Gerry, and J. K. G. Watson, J. Mol. Spectrosc. 209, 178 (2001).
36. T. D. Varberg, E. J. Hill, and R. W. Field, J. Mol. Spectrosc. 138, 630 (1989).