A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CCI

Journal of Chemical Physics

Volumn 114, Issue 5, 2001, Pages 2192-2196

  Li, Yumin ^a   Francisco, Joseph S ^a  

^a PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; GROUND STATE; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; QUANTUM THEORY;

CARBON CHLORIDE; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELD THEORY (CASSCF); MOLECULAR ORBITALS;

CHLORINE COMPOUNDS;

EID: 0034817970     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1336542     Document Type: Article

References (27)

1. R. D. Verma and R. S. Mulliken, J. Mol. Spectrosc. 6, 419 (1961).
2. R. D. Gordon and G. W. King, Can. J. Phys. 39, 252 (1961).
3. I. E. Ovcharenko, Y. Y. Kuzyakov, and V. M. Tatevskii, Opt. Spectrosc. 19, 294 (1965).
4. W. J. R. Tyerman, Spectrochim. Acta, Part A 26A, 2515.0970).
5. M. Bialski and F. Grein, J. Mol. Spectrosc. 61, 321 (1976).
6. S. P. Karna and F. Gren, Int. J. Quantum Chem. 29, 775 (1986).
7. R. J. Buenker and S. D. Pe'yerimhoff, Theor. Chim. Acta 35, 33 (1974);
8. 39, 217 (1975).
9. R. J. Buenker, S. D. Peyerimhoff, and W. Butscher, Mol. Phys. 35, 771 (1978).
10. R. J. Buenker, in Proceeding of the Workshop of Molecular Physics and Quantum Chemistry into the 80's, edited by P. G. Burton (University of Wollongbn, Wollongon, Australia, 1980).
11. R. J. Buenker, in Studies in Physical and Theoretical Chemistry, edited by R. Carbo (Elsevier, New York, 1982), Vol. 21.
12. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure (Van Nostrand Reinhold, Washington, D.C., 1949), Vol. 1.
13. G. Nicoll and J. Si Francisco, Environ. Sei. fechnol. 32, 3200 (1998).
14. G. Nicoll and J. S. Francisco, Environ. Sei. Technol. 33, 4102 (1999).
15. J. J. Tice, F. B. Wampler, and W. W. Rice, J. Chem. Phys. 72, 2925 (1980).
16. S. W. Sharpe and P.' M. Johnson, J. Mol. Spectrosc. 116, 247 (1986).
17. H. J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1988).
18. P. J. Knowles and H. J.'Werner, Chem. Phys. Lett. 115, 259 (1985).
19. H. J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
20. P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 145, 514 (1988).
21. MOLPRO 94 is a package of ab initia programs written by H. J. Werner and P. J. Knowles, with contributions of J. Almlöf, R. D. Amos, M. Deegan et al. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
22. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
23. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
24. G. E. Scuseria and T. J. Lee, J. Chem. Phys. 93, 5851 (1990).
25. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
26. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al, GAUSSIAN 94, Revision D.2 (Gaussian, Inc., Pittsburgh, PA, 1995).
27. A. Radzicy and B. M. Smirnov, Reference Data in Atoms, Molecules, and Ions, Springer Series in Chemical Physics (Springer, Berlin, 1986), Vol. 31.