The Laplacian of the electronic density at the valence-shell charge concentration (VSCC): A comparative study of effective core potential and full-electron calculations in Mo compounds. II

International Journal of Quantum Chemistry

Volumn 60, Issue 5, 1996, Pages 1015-1026

  Sierraalta, Anibal ^a   Ruette, Fernando ^a  

^a INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0008124693     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1996)60:5<1015::AID-QUA8>3.0.CO;2-3     Document Type: Article

References (32)

1. R. F. W. Bader, P. J. MacDougall, and C. D. H Lau, J. Am. Chem. Soc. 106, 1594 (1984).
2. R. F. W. Bader, Chem. Rev. 91, 893 (1991).
3. R. F. W. Bader, T. T. Ngoyen-Dang, and Y. Tal, Rep. Prog. Phys. 44, 895 (1981).
4. P. J. MacDougall, M. B. Hall, R. F. W. Bader, and J. R. Cheeseman, Can. J. Chem. 67, 1842 (1989).
5. R. F. W. Bader and H. Essen, J. Chem. Phys. 80, 1943 (1984).
6. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Clarendon Press, Oxford, 1990).
7. R. F. W. Bader, R. J. Gillespie, and P. J. MacDougall, J. Am. Chem. Soc. 110, 7329 (1988).
8. R. J. Gillespie, Can. J. Chem. 70, 742 (1992).
9. R. F. W. Bader, Molecules in Physics, Chemistry and Biology, (Kluwer, Dordrecht, 1989), Vol. III, p. 73.
10. R. F. W. Bader, P. L. A. Popelier, and C. J. Chang, J. Mol. Struct. (Theochem) 255, 145 (1992).
11. N. Koga and K. Morokuma, Chem. Rev. 91, 823 (1991).
12. A. L. Sargent and M. B. Hall, Inorg. Chem. 31, 317 (1992).
13. Z. Lin and M. B. Hall, Inorg. Chem. 30, 646 (1991).
14. V. Jonas, G. Frenking, and M. T. Reetz, J. Comp. Chem. 13, 919 (1992).
15. A. Veldkamp and G. Frenking, J. Comp. Chem. 13, 1184 (1992).
16. (a) A. Sierraalta and F. Ruette, J. Comp. Chem. 15, 313 (1994).
17. (b) M. T. Carrol, J. R. Cheeseman, R. Osman, and H. Weinstein, J. Phys. Chem. 93, 5120 (1989)
18. (c) Y. Aray and J. Murgich, J. Mol. Struct. (Theochem) 287, 229 (1993).
19. (d) R. F. W. Bader and C. Chang, J. Phys. Chem. 93, 2946 (1989).
20. (e) E. Kraka and D. Cremer, in The Concept of the Chemical Bond. Part 2: Theoretical Models of the Chemical Bond, Z. B. Maksic, Ed. (Springer-Verlag, Berlin, 1990), p. 453.
21. (f) Y. Aray, J. Rodríguez, J. Murgich, and F. Ruette, J. Phys. Chem. 97, 8393 (1993).
22. MOTECC-90™ (IBM Corp. Center for Scientific and Engineering Computation, Kingston, NY, 1990).
23. Y. Aray and J. Murgich, personal communication (1992).
24. Y. Sakai, H. Tatewaki, and S. Huzinaga, J. Comp. Chem. 3, 6 (1982).
25. T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structures Theory, H. F. Schaefer, Ed. (Plenum Press, New York, 1977), Vol. 3, p. 1.
26. W. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984).
27. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
28. L. A. LaJohn, P. A. Christiansen, R. B. Ross, T. Atashroo, and W. C. Ermler, J. Chem. Phys. 87, 2812 (1987).
29. W. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem. 70, 612 (1992).
30. R. Ditchfield, J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971).
31. B. M. Craven and R. F. Stewart, Trans. Am. Crystallogr. Assoc. 26, 41 (1990).
32. I. Bytheway, R. J. Gillespie, T.-H. Tang, and R. F. W. Bader, Inorg. Chem. 34, 2407 (1995).