ARE BADER ELECTRON POPULATIONS ATOMIC SIZE-DEPENDENT

被引：25

作者：

GATTI, C ^{[1
]}

FANTUCCI, P ^{[1
]}

机构：

[1] CTR CNR,DIPARTIMENTO CHIM GEN & INORGAN,I-20133 MILAN,ITALY

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 45期

关键词：

D O I：

10.1021/j100147a021

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：

Model calculations show that variations of the atomic charges computed according to Bader's procedure closely follow the modifications of the physical model for the interaction between two atoms, Calculations for the He-Ar system confirm that Bader electronic populations do not depend on atomic size.

引用

页码：11677 / 11680

页数：4

共 24 条

[11]

GATTI C, UNPUB

[12] THE DENSITY INTEGRATION APPROACH TO POPULATIONS - A CRITICAL COMPARISON OF PROJECTION POPULATIONS TO POPULATIONS DEFINED BY THE THEORY OF ATOMS IN MOLECULES [J].

GLASER, R .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (01) :118-135

[13] DIAZONIUM IONS - TOPOLOGICAL ELECTRON-DENSITY ANALYSIS OF CYCLOPROPENIUMYLDIAZONIUM DICATIONS AND OF THEIR STABILITY TOWARD DEDIAZONIATION [J].

GLASER, R .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (06) :663-679

[14] ELECTRON-DENSITY ANALYSIS OF SUBSTITUTED CARBONYL GROUPS [J].

GRIER, DL ;

STREITWIESER, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (13) :3556-3564

[15] EXTENDED MULLIKEN ELECTRON POPULATION ANALYSIS [J].

HUZINAGA, S ;

SAKAI, Y ;

MIYOSHI, E ;

NARITA, S .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (05) :3319-3325

[16]

Maitland G. C., 1981, INT SERIES MONOGRAPH, V3

[17] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .1. [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (10) :1833-1840

[18] ELECTRONIC POPULATION ANALYSIS ON LCAO-MO MOLECULAR WAVE FUNCTIONS .4. BONDING AND ANTIBONDING IN LCAO AND VALENCE-BOND THEORIES [J].

MULLIKEN, RS .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (12) :2343-2346

[19] ATOMIC SIZE DEPENDENCE OF BADER ELECTRON POPULATIONS - SIGNIFICANCE FOR QUESTIONS OF RESONANCE STABILIZATION [J].

PERRIN, CL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (08) :2865-2868

[20]

POIRIER R, 1985, PHYSICAL SCI DATA, V24

← 1 2 3 →