Polarizability and chemical hardness - A combined study of wave function and density functional theory approach

被引：4

作者：

Kolandaivel, P ^{[1
]}

Mahalingam, T ^{[1
]}

Sugandhi, K ^{[1
]}

机构：

[1] Bharathiar Univ, Dept Phys, Coimbatore 641046, Tamil Nadu, India

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2002年 / 86卷 / 04期

关键词：

polarizability; chemical hardness; Fukui function; anharmonic oscillator; Morse potential;

D O I：

10.1002/qua.10023

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：

A flexible model for generating the molecular wave function and electron density for diatomic molecules is developed employing the quadratic anharmonic oscillator and Morse potential. The chemical hardness, Fukui function, and polarizability were calculated using the electron density of the molecules, and the values are found to be reasonably good. (C) 2002 John Wiley Sons, Inc.

引用

页码：368 / 375

页数：8

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