Strategies for computing chemical reactivity indices

Theoretical Chemistry Accounts

Volumn 106, Issue 4, 2001, Pages 271-279

  Ayers, Paul W ^a  

^a University of North Carolina at Chapel Hill   (United States)

Author keywords

Electron density based indices; External potential based indices; Fukui function; Hardness kernel

Indexed keywords

EID: 0035600951     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/PL00012385     Document Type: Article

References (42)

1. Parr RG, Yang WT (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York
2. Dreizler RM, Gross EKU (1990) Density-functional theory, Springer, Berlin Heidelberg New York
3. Ayers PW, Parr RG (2000) J Am Chem Soc 122: 2010
4. Ayers PW, Parr RG (2001) J Am Chem Soc 123: 2007
5. Hohenberg P, Kohn W (1964) Phys Rev B 136: 864
6. Parr RG, Yang WT (1984) J Am Chem Soc 106: 4049
7. Ayers PW, Levy M (2000) Theor Chem Acc 103: 353
8. Yang WT, Parr RG (1985) Proc Natl Acad Sci USA 82: 6723
9. Berkowitz ML, Parr RG (1988) J Chem Phys 88: 2554
10. Parr RG, Pearson RG (1983) J Am Chem Soc 105: 7512
11. Pearson RG (1997) Chemical hardness. VCH, Weinheim
12. Gasquez JL (1993) In: Sen KD, Mingos DMP (eds) Chemical hardness. Springer, Berlin Heidelberg New York
13. Kohn W, Sham LJ (1965) Phys Rev A 140: 1133
14. Kohn W, Meir Y, Makarov DE (1998) Phys Rev Lett 80: 4153
15. Gross EKU, Kohn W (1985) Phys Rev Lett 55: 2850
16. Parr RG, Donnelly RA, Levy M, Palke WE (1978) J Chem Phys 68: 3801
17. Perdew JP, Parr RG, Levy M, Balduz JL Jr (1982) Phys Rev Lett 49: 1691
18. Zhang Y, Yang WT (2000) Theor Chem Acc 103: 346
19. Yang WT, Zhang Y, Avers PW (2000) Phys Rev Lett 84: 5172
20. Cohen MH, Ganduglia-Pirovano MV, Kudronovsky J (1995) J Chem Phys 103: 3543
21. Cohen MH (1996) In: Nalewajski RF (ed) Topics in current chemistry. Density functional theory IV: theory of chemical reactivity. Springer, Berlin Heidelberg New York, p 143
22. Kohn W, Vashishta P (1983) In: Lundqvist S, March NH (eds) Theory of the inhomogeneous electron gas. Plenum, New York, pp
23. Pearson RG (1988) Inorg Chem 27: 734
24. Yang WT, Parr RG, Pucci RJ (1984) J Chem Phys 81: 2862
25. Michelak A, De Proft F, Geerlings P, Nalewajski RF (1999) J Phys Chem A 103: 762
26. Pacios LF, Gomez PC (1998) J Comput Chem 19: 488
27. Ghosh SK (1990) Chem Phys Lett 172: 77
28. Chattaraj PK, Cedillo A, Parr RG (1995) J Chem Phys 103: 7645
29. Cedillo A, Parr RG (1996) J Chem Phys 105: 9557
30. Cohen MH, Ganduglia-Pirovano MV, Kudronovsky J (1994) J Chem Phys 101: 8988
31. Senet P (1997) J Chem Phys 107: 2516
32. Harbola MK, Chattaraj PK, Parr RG (1991) Isr J Chem 31: 395
33. Pick RM, Cohen MH, Martin RM (1970) Phys Rev B 1: 910
34. Hybertsen MS, Louie SG (1987) Phys Rev B 35: 5585
35. Städele M, Moukara M, Majewski JA, Vogl P. Görling A (1999) Phys Rev B 59: 10031
36. Parr RG, Bartolotti LJ (1983) J Phys Chem 87: 2810
37. Yang LW, Teter MP (1992) Phys Rev B 45: 13196
38. Govind N, Wang YA, Carter EA (1999) J Chem Phys 110: 7677
39. Wang YA, Govind N, Carter EA (1999) Phys Rev B 60: 16350
40. Flurchick K, Bartolotti LJ (1995) J Mol Graphics 13: 10
41. Ghanty GK, Ghosh SK (1996) J Phys Chem 100: 17429
42. Yang ZZ, Davidson ER (1997) Int J Quantum Chem 62: 47