Nuclear Fukui function from coupled perturbed Hartree-Fock equations

Journal of Chemical Physics

Volumn 114, Issue 2, 2001, Pages 682-691

  Balawender, Robert ^a,b   Geerlings, Paul ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; FUNCTIONS; IONIZATION; PERTURBATION TECHNIQUES;

CHEMICAL POTENTIALS; DIATOMIC MOLECULES; FUKUI FUNCTIONS; HARTREE-FOCK EQUATIONS;

MOLECULAR DYNAMICS;

EID: 0035127801     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1331359     Document Type: Article

References (31)

1. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
2. H. Nakatsuji, J. Am. Chem. Soc. 96, 24 (1974).
3. R. F. Nalewajski, Phys. Chem. Chem. Phys. 1, 1037 (1999).
4. R. G. Parr, R. A. Donnely, M. Levy, and W. E. Palke, J. Chem. Phys. 68, 3801 (1978).
5. R. G. Parr and R. G. Pearson, J. Am. Chem. Soc. 105, 7512 (1983).
6. R. G. Parr and W. Yang, J. Am. Chem. Soc. 106, 4049 (1984).
7. W. Yang and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 82, 6723 (1984).
8. M. Berkowitz and R. G. Parr, J. Chem. Phys. 88, 2554 (1988).
9. B. G. Baekelandt, G. O. A. Janssens, H. Toufar, W. J. Mortier, R. A. Schonheydt, and R. F. Nalewajski, J. Phys. Chem. 99, 9784 (1995).
10. M. H. Cohen, M. V. Ganduglia-Pirovano, and J. Kudrnovsky, J. Chem. Phys. 101, 8988 (1994).
11. B. G. Baekelandt, J. Chem. Phys. 105, 4664 (1995).
12. P. Ordon and L. Komorowski, Chem. Phys. Lett. 292, 22 (1998).
13. H. Cohen, M. V. Ganduglia-Pirovano, and J. Kudrnovsky, J. Chem. Phys. 103, 3543 (1995).
14. F. De Proft, S. Liu, and P. Geerlings, J. Chem. Phys. 108, 1 (1998).
15. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. Schaefer II, A New Dimension to Quantum Chemistry (Oxford University Press, Oxford, 1994).
16. R. Balawender and L. Komorowski, J. Chem. Phys. 109, 5203 (1998).
17. S. P. Karna and M. Dupuis, J. Comput. Chem. 12, 487 (1991).
18. R. G. Parr and W. Yang, Annu. Rev. Phys. Chem. 46, 701 (1995).
19. P. Geerlings, F. De Proft, and W. Langenaeker, Adv. Quantum Chem. 33, 303 (1999).
20. H. Chermette, J. Comput. Chem. 20, 129 (1999).
21. A. Michalak, F. de Proft, P. Geerlings, and R. F. Nalewajski, J. Phys. Chem. A 103, 762 (1999).
22. F. Jensen, Introduction to Computer Chemistry (Wiley, New York, 1999); R. Daudel, G. Leoy, D. Peeters, and M. Sana, Quantum Chemistry (Wiley, New York, 1983).
23. F. Jensen, Introduction to Computer Chemistry (Wiley, New York, 1999); R. Daudel, G. Leoy, D. Peeters, and M. Sana, Quantum Chemistry (Wiley, New York, 1983).
24. GAMESS-M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
25. P. Pulay, Mol. Phys. 17, 197 (1969).
26. T. Berlin, J. Chem. Phys. 19, 208 (1951).
27. X. Wang and Z. Peng, Int. J. Quantum Chem. 47, 393 (1993).
28. M. S. Gopinahthan, P. Siddarth, and C. Ravimohan, Theor. Chim. Acta 70, 303 (1986).
29. L. Allred and E. G. Rochow, J. Inorg. Nucl. Chem. 5, 264 (1958).
30. W. Gordy, Phys. Rev. 69, 604 (1946).
31. R. Balawender, F. De Proft, and P. Geerlings. J. Chem. Phys. (in press).