THE DERIVATION OF SHELL-MODEL POTENTIALS FOR MGCL2 FROM AB-INITIO THEORY

被引：13

作者：

HARRISON, NM ^{[1
]}

LESLIE, M ^{[1
]}

机构：

[1] SERC,DARESBURY LAB,WARRINGTON WA4 4AD,CHESHIRE,ENGLAND

来源：

MOLECULAR SIMULATION | 1992年 / 9卷 / 02期

关键词：

SHELL MODEL; MGCL2;

D O I：

10.1080/08927029208050609

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 dipolar shell model of the interactions in MgCl2 is derived from an extensive ab initio investigation of the structural energetics in the alpha and beta phases. A shell model based on the beta-phase describes the energy surfaces of this phase accurately and locates the minima in the energy surfaces of the alpha-phase. A model based on data from both phases gives a better overall description of the energy surfaces but is somewhat less accurate in locating the energy minima. This model also reproduces the experimental high frequency dielectric constants accurately.

引用

页码：171 / 174

页数：4