Determination of the ionic radii by means of the kohn-sham potential: Identification of the chemical potential

International Journal of Quantum Chemistry

Volumn 106, Issue 9, 2006, Pages 2044-2053

  Barrera, Mauricio ^a   Zuloaga, Fernando ^a  

^a PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

Author keywords

Chemical potential; DFT; Ionic radii; Kohn sham; Shannon prewitt

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC EQUIPMENT; ELECTROSTATICS; IONIZATION; NUMERICAL METHODS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; PROBLEM SOLVING; REACTION KINETICS;

CHEMICAL POTENTIAL; IONIC RADII; KOHN-SHAM; SHANNON-PREWITT;

QUANTUM THEORY;

EID: 33744502099     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20968     Document Type: Article

References (29)

1. Hohemberg, P.; Kohn, W. Phys Rev B 1964, 136, 864.
2. Parr, R.; Donnelly, R.; Levy, M.; Palke, W. J Chem Phys 1978, 68, 3801.
3. Parr, R.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
4. Politzer, P.; Parr, R.; Murphy, D. J Chem Phys 1983, 79, 3859.
5. Iczkowski, R.; Margrave, J. J Am Chem Soc 1961, 63, 3547.
6. Sanderson, R. J Am Chem Soc 1983, 105, 2259.
7. Politzer, P.; Parr, R.; Murphy, D. Phys Rev B 1985, 31, 6809.
8. Deb, B.; Singh, R.; Sukumar, N. J Mol Struct 1992, 259, 121.
9. Contreras, R.; Aizman, A. Int J Quantum Chem 1991, 25, 281.
10. Alonso, J.; Balbas, L. In Electronegativity; Sen, K.; Jorgensen, C., Eds.; Springer-Verlag: New York, 1987; p 41.
11. (a) Rajagopal, A. Adv Chem Phys 1980, 41, 59;
12. (b) Gosh, S.; Parr, R. J Chem Phys 1985, 82, 3313.
13. Perdew, J.; Wang, Y. Phys Rev B 1992, 45, 13244.
14. Yang, W.; Parr, R.; Pucci, R. J Chem Phys 1984, 81, 2362.
15. Janak, J. Phys Rev B 1978, 18, 7165.
16. Barrera, M.; Zuloaga, F. J Chilean Chem Soc 2003, 4, 27.
17. Desclaux, J. Comp Phys Comm 1969, 1, 216.
18. (a) Goycolea, C.; Barrera, M.; Zuloaga, F. Int J Quantum Chem 1989, 54, 123;
19. (b) Perdew, J.; Zunger, A. Phys Rev B 1981, 23, 5048.
20. Van Leeuwen, R.; Baerends, E. Phys Rev A 1994, 49, 2421.
21. CRC Handbook of Chemistry and Physics; 80th ed.; CRC Press: Boca Raton, FL, 1999-2000.
22. Pearson, R. Inorg Chem 1988, 27, 734.
23. Allen, L. Int J Quantum Chem 1994, 49, 253.
24. Sen, D.; Politzer, P. J Chem Phys 1989, 90, 4370.
25. Politzer, P.; Murray, J.; Lane, P. J. Comput Chem 2003, 40, 505.
26. Shannon, R.; Prewitt, C. Acta Crystallogr B 1969, 25, 925.
27. Perdew, J.; Zunger, A. Phys Rev B 1981, 23, 5048.
28. Kohn, W.; Sham, L. Phys Rev A 1965, 140, 1133.
29. Senet, P. J Chem Phys 1997, 107, 2516.