Ab initio study of the ground and lower-lying excited electronic states of CoF2, CoCl2, CoBr2 and CoI2

Molecular Physics

Volumn 102, Issue 16-17, 2004, Pages 1767-1776

  Sliznev, Valeriy V ^a,b   Vogt, Natalja ^a   Vogt, Jürgen ^a  

^a UNIVERSITY OF ULM   (Germany)

^b IVANOVO STATE UNIVERSITY OF CHEMISTRY AND TECHNOLOGY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON DIFFRACTION; MOLECULAR DYNAMICS; NATURAL FREQUENCIES; PERTURBATION TECHNIQUES; POLARIZATION; POSITIVE IONS;

BENDING VIBRATION; LINEAR MOLECULAR CONFIGURATION; VIBRATIONAL FREQUENCIES;

ELECTRON ENERGY LEVELS;

EID: 9144262544     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970412331287043     Document Type: Article

References (32)

1. HAROITTAI, M., SUBBOTINA, N. YU., KOLONITS, M., and GERSHIKOV, A. G., 1991, J. chem. Phys., 94, 7278.
2. VOGT, N., 2001, J. molec. Struct., 570, 189.
3. SPIRIDONOV, V. P., VOGT, N., and VOGT, J., 2001, Struct. Chem., 12, 349.
4. WANG, S. G., and SCHWARZ, W. H. E., 1998, J. chem. Phys., 109, 7252.
5. BRIDGEMAN, A. J., 1997, J. chem. Soc., Dalton Trans., 4765.
6. WACHTERS, A. J. H., 1970, J. chem. Phys., 52, 1033.
7. RAPPE, A. K., SMEDLEY, T. A., and GODDARD, W. A., 1981, J. phys. Chem., 85, 2607.
8. BAUSCHLICHER, C. W., JR., LANGHOFF, S. R., and BARNES, L. A., 1989, J. chem. Phys., 91, 2399.
9. FEDOROV, D. G., NAKAJIMA, T., and HIRAO, K., 2001, Chem. Phys. Lett., 335, 183.
10. HUZINAGA, S., 1965, J. chem. Phys., 42, 1293.
11. DUNNING, T. H., 1971, J. chem. Phys., 55, 716.
12. DUNNING, T. H., JR., and HAY, P. J., 1977, Modern theoret. Chem., 3, 1.
13. ROOS, B., and SIEGBAHN, P. E. M., 1970, Theoret. Chim. Acta, 17, 209.
14. MCLEAN, A. D., and CHANDLER, G. S., 1980, J. chem. Phys., 72, 5639.
15. POIRIER, R., KARI, R., and CSIZMADIA, I. G., 1985, Handbook of Gaussian Basis Sets: A Compendium for Ab Initio Molecular Orbital Calculations, Physical Science Data, vol. 24 (Amsterdam: Elsevier).
16. BERGNER, A., DOLG, M., KÜCHLE, W., STOLL, H., and PREUSS, H., 1993, Molec. Phys, 80, 1431.
17. MARTIN, J. M. L., and SUNDERMANN, A., 2001, J. chem. Phys., 114, 3408.
18. The Extensible Computational Chemistry Environment Basis Set Database, Version 6/19/03, developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, P.O. Box 999, Richland, WA 99352, USA, and funded by the U.S. Department of Energy.
19. SCHMIDT, M. W., BALDRIDGE, K. K., BOATZ, J. A., ELBERT, S. T., GORDON, M. S., JENSEN, J. H., KOSEKI, S., MATSUNAGA, N., NGUYEN, K. A., SU, S., WINDUS, T. L., DUPUIS, M., and MONTGOMERY, J. A., JR., 1993, Comput. Chem., 14, 1347.
20. NAKANO, H., 1993, J. chem. Phys., 99, 7983.
21. WITEK, H. A., CHOE, Y.-K., FINLEY, J. P., and HIRAO, K., 2002, J. comput. Chem., 23, 957.
22. CYVIN, S. J., 1968, Molecular Vibrations and Mean Square Amplitudes (Oslo: Universitetsforlaget and Amsterdam: Elsevier).
23. SLIZNEV, V. V., LAPSHINA, S. B., and GIRICHEV, G. V., 2002, Zh. strukt. Khim., 43, 989; 2002, J. struct. Chem. (Engl. Transl), 43, 914.
24. SLIZNEV, V. V., LAPSHINA, S. B., and GIRICHEV, G. V., 2002, Zh. strukt. Khim., 43, 989; 2002, J. struct. Chem. (Engl. Transl), 43, 914.
25. BROWN, J. M., 2000, Computational Molecular Spectroscopy, edited by P. Jensen and P.R. Bunker (Chichester: Wiley), p. 517.
26. BUKHMARINA, V. N., GERASIMOV, A. YU., PREDTECHENSKII, YU. B., and SHKLYARIK, V. G., 1988, Opt. Spektrosk., 65, 876; 1988, Opt. Spectrosc. (Engl. Transl), 65, 518.
27. BUKHMARINA, V. N., GERASIMOV, A. YU., PREDTECHENSKII, YU. B., and SHKLYARIK, V. G., 1988, Opt. Spektrosk., 65, 876; 1988, Opt. Spectrosc. (Engl. Transl), 65, 518.
28. HASTIE, J. W., HAUGE, R., and MARGRAVE, J. L., 1969, Chem. Commun., 1452.
29. PAPATHEODOROU, G. N., 1978, Characterization of High-temperature Vapors and Gases, edited by J.W. Hastie (Gaithersburg, MD: National Bureau of Standards), p. 647.
30. HARGITTAI, M., 2000, Chem. Rev., 100, 2233.
31. LEROI, G. E., JAMES, T. C., HOUGEN, J. T., and KLEMPERER, W., 1962, J. chem. Phys., 36, 2879.
32. SUGAR, J., and CORLISS, C., 1985, J. phys. Chem. Ref. Data, 14 (Suppl. 2), 664.