Studies of chemical hardness and Fukui function using the exact solution of the density functional theory

International Journal of Quantum Chemistry

Volumn 81, Issue 1, 2001, Pages 4-10

  Senthilkumar, K ^a   Ramaswamy, M ^a   Kolandaivel, P ^a  

^a BHARATHIAR UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC DENSITY OF STATES; HYDROGEN; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION;

CHEMICAL HARDNESS; FUKUI FUNCTIONS;

QUANTUM THEORY;

EID: 0035147784     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461X(2001)81:1<4::AID-QUA3>3.0.CO;2-V     Document Type: Article

References (21)

1. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989
2. Kohn, W.; Sham, L. J. Phys Rev 1965, 140, 1133-1138
3. Neal, H. L. Am J Phys 1998, 66(6), 512-516
4. Liu, G. H. J Chem Phys 1997, 106, 165-171
5. Mineva, T.; Sicilia, E.; Russo, N. J Am Chem Soc 1998, 120, 9053-9058
6. Slater, J. C. The Self-Consistent Field for Molecules and Solids, Vol. 4; McGraw-Hill: New York, 1974
7. Janak, J. F. Phys Rev B 1978, 18, 7165-7168
8. Hohenenberg, P.; Kohn, W. Phys Rev 1964, 136, B864-B871
9. Saxon, D. S. Elementary Quantum Mechanics; Holden-Day: San Francisco, 1968
10. Fuentealba, P. J Chem Phys 1995, 103(15), 6571-6575
11. Pearson, R. G. J Chem Educ 1987, 64, 561-567
12. Sanderson, R. T. Chemical Bonds and Bond Energy; Academic: New York, 1976
13. Chattaraj, P. K.; Parr, R. G. Struct Bond 1993, 80, 11
14. Parr, R. G.; Yang, W. J Am Chem Soc 1984, 106, 4049-4050
15. Fukui, K. Science 1982, 218, 747-754
16. Chattaraj, P. K.; Sengupta, S. J Phys Chem 1996, 100, 16126-16130
17. Chattaraj, P. K.; Nath, S. Int J Quantum Chem 1994, 49, 705-726
18. Chattaraj, P. K.; Cedillo, A.; Parr, R. G. J Chem Phys 1995, 103, 7645-7650
19. Chattaraj, P. K.; Sengupta, S. J Phys Chem 1997, 101, 7893-7900
20. Chattaraj, P. K.; Nath, S. Chem Phys Lett 1994, 217, 342-348
21. Chattaraj, P. K.; Nath, S. Proc Indian Acad Sci (Chem Sci) 1994, 106, 229-249