Theoretical study of transition-element carbonyls MCO and carbenes MCH2 (M = Ti, Fe, Ni) in the ground and first electronic excited states by DFT methods

International Journal of Quantum Chemistry

Volumn 69, Issue 3, 1998, Pages 371-386

  Sosa, Ramon M ^a   Gardiol, Patricia ^a   Beltrame, Gerardo ^a  

^a NONE

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Indexed keywords

EID: 0001688265     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)69:3<371::AID-QUA15>3.0.CO;2-5     Document Type: Article

References (33)

1. R. M. Sosa and P. Gardiol, Int. J. Quantum Chem., Quantum Chem. Symp. 30, 1429 (1996).
2. R. M. Sosa and P. Gardiol, Int. J. Quantum Chem. 65, 65 (1997).
3. R. M. Sosa and P. Gardiol, J. Mol. Struct. (Theochem) 394, 249 (1997).
4. R. M. Sosa, P. Gardiol, and G. Beltrame, Int. J. Quantum Chem. 65, 919 (1997).
5. ADF 2.1, SCM, Theoretical Chemistry (Vrije Universiteit, Amsterdam); E. J. Baerends, D. E. Ellis and P. Ross, Chem. Phys. 2, 41 (1973); G. te Velde and E. J. Baerends, J. Comp. Phys. 99, 84 (1992).
6. ADF 2.1, SCM, Theoretical Chemistry (Vrije Universiteit, Amsterdam); E. J. Baerends, D. E. Ellis and P. Ross, Chem. Phys. 2, 41 (1973); G. te Velde and E. J. Baerends, J. Comp. Phys. 99, 84 (1992).
7. ADF 2.1, SCM, Theoretical Chemistry (Vrije Universiteit, Amsterdam); E. J. Baerends, D. E. Ellis and P. Ross, Chem. Phys. 2, 41 (1973); G. te Velde and E. J. Baerends, J. Comp. Phys. 99, 84 (1992).
8. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian 94, Revision B.3 (Gaussian Inc., Pittsburgh, PA, 1995).
9. J. C. Slater, Phys. Rev. 81, 385 (1951).
10. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
11. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
12. J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Errata: Ibid. 34, 7406 (1986).
13. A. D. Becke, C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37(2), 785 (1988).
14. A. D. Becke, J. P. Perdew, and Y. Wang, Phys. Rev. B 45, 13244 (1992).
15. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
16. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
17. A. J. H. Watchers, J. Chem. Phys. 52, 1033 (1970).
18. P. J. Hay, J. Chem. Phys. 66, 4377 (1977).
19. K. Raghavachari and G. W. Trucks, J. Chem. Phys. 91, 1062 (1989).
20. P. M. Boerrigter, G. te Velde, and E. J. Baerends, Int. J. Quantum Chem. 33, 87 (1988).
21. T. Ziegler and A. Rauk, Theor. Chem. Acta 46, 1 (1977).
22. R. Fournier, J. Chem. Phys. 99, 1801 (1993).
23. C. Adamo and F. Felj, Chem. Phys. Lett. 246, 463 (1995).
24. (a) A. Daoudi, M. Suard, J. C. Barthelat, and G. Berthier, C.R. Acad. Sci. Paris, Series II 306, 1337 (1988).
25. (b) G. Berthier, A. Daoudi, and M. Suard, J. Mol. Struct. (Theochem) 179, 407 (1988).
26. A. Ricca and C. W. Bauschlicher, Jr., Theor. Chim. Acta 92, 123 (1995).
27. P. W. Villalta and D. G. Leopold, J. Chem. Phys. 98, 7730 (1993).
28. R. Fournier, J. Chem. Phys. 98, 8041 (1993).
29. M. Blomberg, V. Brandemark, J. Johansson, P. Siegbahn, and J. Wennerberg, J. Chem. Phys. 88, 4324 (1988).
30. B. I. Dunlap, H. L. Yu, and P. R. Antoniewicz, Phys. Rev. A 25, 7 (1982).
31. A. Veldkamp and G. Frenking, J. Comp. Chem. 13, 1184 (1992).
32. D. Spangler, J. J. Wendoloski, M. Dupuis, M. M. L. Chen, and H. F. Schaeffer III, J. Am. Chem. Soc. 103, 3985 (1981).
33. A. K. Rappe and W. A. Goddard III, J. Am. Chem. Soc. 99, 3966 (1977).