ELECTRONEGATIVITIES OF THE ELEMENTS FROM SIMPLE X-ALPHA THEORY

被引：86

作者：

BARTOLOTTI, LJ ^{[1
]}

GADRE, SR ^{[1
]}

PARR, RG ^{[1
]}

机构：

[1] UNIV N CAROLINA, DEPT CHEM, CHAPEL HILL, NC 27514 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1980年 / 102卷 / 09期

关键词：

D O I：

10.1021/ja00529a013

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：2945 / 2948

页数：4

共 14 条

[1]

CONNOLLY JWD, 1977, SEMIEMPIRICAL METH A, P105

[2] ELEMENTARY PROPERTIES OF AN ENERGY FUNCTIONAL OF FIRST-ORDER REDUCED DENSITY MATRIX [J].

DONNELLY, RA ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10) :4431-4439

[3] FUNDAMENTAL DIFFERENCE BETWEEN ENERGY FUNCTIONALS BASED ON 1ST-ORDER AND ON 2ND-ORDER DENSITY MATRICES [J].

DONNELLY, RA .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (07) :2874-2879

[4] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

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

[5]

Hotop H., 1975, Journal of Physical and Chemical Reference Data, V4, P539, DOI 10.1063/1.555524

[6]

LINDERBERG J, 1973, PROPAGATORS QUANTUM, P64

[7]

PALKE WE, COMMUNICATION

[8]

PARR RG, 1978, J CHEM PHYS, V68, P380

[9] OPTIMIZED STATISTICAL EXCHANGE PARAMETERS-ALPHA FOR ATOMS WITH HIGHER-Z [J].

SCHWARZ, K .

THEORETICA CHIMICA ACTA, 1974, 34 (03) :225-231

[10] 1ST IONIZATION-POTENTIALS OF ATOMS OBTAINED WITH LOCAL-DENSITY SCHEMES [J].

SCHWARZ, K .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1978, 11 (08) :1339-1351

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