ELECTRON AND NUCLEAR DENSITY MATRICES AND THE SEPARATION OF ELECTRONIC AND NUCLEAR MOTION

被引：18

作者：

GOSCINSKI, O ^{[1
]}

PALMA, A ^{[1
]}

机构：

[1] INST MEXICANO PETR,MEXICO CITY 14,MEXICO

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1979年 / 15卷 / 02期

关键词：

D O I：

10.1002/qua.560150206

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：

The so‐called parametric dependency of the electronic wave function in the Born–Oppenheimer approximation is discussed. Considering a function beyond this approximation, a new set of equations is derived with parametric and nonparametric dependency. Nuclear and electron reduced density matrices are introduced in this derivation. They are used in a formulation of the problem of separation of nuclear and electronic motion. Copyright © 1979 John Wiley & Sons, Inc.

引用

页码：197 / 205

页数：9

共 25 条

[1] AB-INITIO STUDY OF GEOMETRIES, JAHN-TELLER DISTORTIONS, AND ELECTRONIC CHARGE DISTRIBUTION IN CH4+ION [J].