CASSCF study of bonding in NiCO and FeCO

International Journal of Quantum Chemistry

Volumn 72, Issue 3, 1999, Pages 221-231

  Xu, Xin ^a   Lü, Xin ^a   Wang, Nanqin ^a   Zhang, Qianer ^a   Ehara, Masahiro ^b   Nakatsuji, Hiroshi ^b  

^a XIAMEN UNIVERSITY   (China)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001207132     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)72:3<221::AID-QUA6>3.0.CO;2-B     Document Type: Article

References (35)

1. Fournier, R. J Chem Phys 1993, 99, 1801.
2. Veillard, A. Chem Rev 1991, 91, 743.
3. Deoudi, A.; Suard. M.; Berthier, G. J Mol Struct (Theochem) 1990, 210, 139.
4. Blyholder, G. J Chem Phys 1962, 36, 2036; 1966, 44, 3134.
5. Blyholder, G. J Chem Phys 1962, 36, 2036; 1966, 44, 3134.
6. Bagus, P. S.; Nelin, C. J.; Bauschlicher, C. W. Phys Rev B 1983, 28, 5423.
7. Bauschlicher, C W.; Bagus, P. S. J Chem Phys 1984, 81, 5889.
8. Bagus, P. S.; Hermann, K.; Bauschelicher, C. W. J Chem Phys 1984, 80, 4378.
9. Bauschlicher, C. W.; Bagus, P. S.; Nelin, C. J.; Roos, B. O. J Chem Phys 1986, 85, 354.
10. Bryholder, G.; Lawlwss, M. J Am Chem Soc 1992, 114, 5828.
11. General discussion in Faraday Symposium 21, J Chem Soc Faraday Trans 1987, 83, 1963.
12. Rives, A. B.; Fenske, R. F. J Chem Phys 1981, 75, 1293.
13. Kao, C M.; Messmer, R. P. Phys Rev B 1985, 31, 4835.
14. Moore, C. E. Atomic Energy Levels, Natl. Bur. Stand. (U.S.) Spec. Pub. No. 467; U.S. General Printing Office: Washington DC, 1952; Vol. II.
15. Madhavan, P. V.; Whitten, J. L. Chem Phys Lett 1986, 127, 354.
16. Blomberg, M. R. A.; Brandemark, U. B.; Siegbahn, P. E. M.; Mathisen, K. B.; Karlström, G. J Phys Chem 1985, 89, 2171.
17. Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. M. Chem Phys 1980, 48, 157.
18. Siegbahn, P. E. M.; Almlöf, J.; Heilberg, A.; Roos, B. O. J Chem Phys 1981, 74, 2381.
19. Villalta, P. W.; Leopold, D. G. J Chem Phys 1993, 98, 7730.
20. Berthier, G.; Daoudi, A.; Suard, M. J Mol Struct (Theochem) 1988, 179, 407.
21. Castro, M.; Salahub, D. R.; Fournier, R. J Chem Phys 1994, 100, 8233.
22. Persson, B. J.; Roos, B. O.; Pierloot, K. J Chem Phys 1994, 101, 6810.
23. Barnes, L. A.; Rosi, M.; Bauschlicher, C. W. J Chem Phys 1991, 94, 2031.
24. Blomberg, M.; Brandemark, U.; Johansson, J.; Siegbahn, P.; Wennerberg, J. J Chem Phys 1988, 88, 4324.
25. Wachters, A. J. H. J Chem Phys 1970, 52, 1033.
26. Hay, P. J. J Chem Phys 1977, 66, 4377.
27. van Duinjveldt, F. B. IBM Research Report No. RJ945, 1971.
28. Bauschlicher, C. W.; Pettesson, L. G. M.; Siegbahn, P. E. M. J Chem Phys 1987, 87, 2129.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K. Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; People, J. A. Gaussian 94 (Revision D.2); Gaussian: Pittsburg, PA, 1995.
30. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules, Vol. IV; Van Nostrand: Princeton, 1979.
31. Sodupe, M.; Bauschlicher, C. W.; Lee, T. J. Chem Phys Lett 1992, 189, 266.
32. DeKock, R. L. Inorg Chem 1971, 10, 1205.
33. Blomberg, M. R. A.; Brandemark, U. B.; Siegbahn, P. E. M.; Wennerberg, J.; Bauschlicher, C. W. J Am Chem Soc 1988, 110, 6650.
34. Stevens, A. E.; Feigerle, C. S.; Lineberger, W. C. J Am Chem Soc 1982, 104, 5026.
35. Sunderlin, L. S.; Wang, D.; Squires, R. B. J Am Chem Soc 1992, 114, 2788.