Strategies for computing chemical reactivity indices

被引：101

作者：

Ayers, PW ^{[1
]}

机构：

[1] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2001年 / 106卷 / 04期

关键词：

external-potential-based indices; electron-density-based indices; hardness kernel; Fukui function;

D O I：

10.1007/PL00012385

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Two recent articles [(2000) J Am Chem Soc 122: 2010, (2001) J Am Chem Soc 123: 2007] have explored electron-density-based and external-potential-based chemical reactivity indices. In this article, methods are presented for computing these indices from the output of a Kohn-Sham density functional theory calculation.

引用

页码：271 / 279

页数：9

共 44 条

[1] Perspective on "Density functional approach to the frontier-electron theory of chemical reactivity" - Parr RG, Yang W (1984) J Am Chem Soc 106: 4049-4050
Ayers, PW
Levy, M
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 2000, 103 (3-4) : 353 - 360
[2] Variational principles for describing chemical reactions. Reactivity indices based on the external potential
Ayers, PW
Parr, RG
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (09) : 2007 - 2017
[3] Variational principles for describing chemical reactions: The Fukui function and chemical hardness revisited
Ayers, PW
Parr, RG
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (09) : 2010 - 2018
[4] MOLECULAR HARDNESS AND SOFTNESS, LOCAL HARDNESS AND SOFTNESS, HARDNESS AND SOFTNESS KERNELS, AND RELATIONS AMONG THESE QUANTITIES
BERKOWITZ, M
PARR, RG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) : 2554 - 2557
[5] Huckel-type semiempirical implementation of a variational method for determining electronic band gaps
Cedillo, A
Parr, RG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (21) : 9557 - 9560
[6] VARIATIONAL METHOD FOR DETERMINING THE FUKUI FUNCTION AND CHEMICAL HARDNESS OF AN ELECTRONIC SYSTEM
CHATTARAJ, PK
CEDILLO, A
PARR, RG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (17) : 7645 - 7646
[7] REACTIVITY KERNELS, THE NORMAL-MODES OF CHEMICAL-REACTIVITY, AND THE HARDNESS AND SOFTNESS SPECTRA
COHEN, MH
GANDUGLIAPIROVANO, MV
KUDRNOVSKY, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (09) : 3543 - 3551
[8] ELECTRONIC AND NUCLEAR-CHEMICAL REACTIVITY
COHEN, MH
GANDUGLIAPIROVANO, MV
KUDRNOVSKY, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (10) : 8988 - 8997
[9] Cohen MH, 1996, TOP CURR CHEM, V183, P143
[10] Dreizler R.M., 1990, Density Functional Theory

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