DENSITY FUNCTIONAL-APPROACH TO THE FRONTIER-ELECTRON THEORY OF CHEMICAL-REACTIVITY

被引：3160

作者：

PARR, RG

YANG, WT

机构：

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1984年 / 106卷 / 14期

关键词：

D O I：

10.1021/ja00326a036

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：4049 / 4050

页数：2

共 8 条

[1] ROLE OF FRONTIER ORBITALS IN CHEMICAL-REACTIONS [J].

FUKUI, K .

SCIENCE, 1982, 218 (4574) :747-754

[2]

FUKUI K, 1973, THEORY ORIENTATION S, P134

[3] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[4] LEGENDRE TRANSFORMS AND MAXWELL RELATIONS IN DENSITY FUNCTIONAL THEORY [J].

NALEWAJSKI, RF ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (01) :399-407

[5] ABSOLUTE HARDNESS - COMPANION PARAMETER TO ABSOLUTE ELECTRONEGATIVITY [J].

PARR, RG ;

PEARSON, RG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (26) :7512-7516

[6] ELECTRONEGATIVITY - DENSITY FUNCTIONAL VIEWPOINT [J].

PARR, RG ;

DONNELLY, RA ;

LEVY, M ;

PALKE, WE .

JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (08) :3801-3807

[7] DENSITY FUNCTIONAL THEORY [J].

PARR, RG .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1983, 34 :631-656

[8] DENSITY-FUNCTIONAL THEORY FOR FRACTIONAL PARTICLE NUMBER - DERIVATIVE DISCONTINUITIES OF THE ENERGY [J].

PERDEW, JP ;

PARR, RG ;

LEVY, M ;

BALDUZ, JL .

PHYSICAL REVIEW LETTERS, 1982, 49 (23) :1691-1694

← 1 →