A NOVEL SEMIEMPIRICAL POTENTIAL FOR COVALENTLY BONDED MATERIALS

被引：6

作者：

CORRALES, LR ^{[1
]}

ROSSKY, PJ ^{[1
]}

机构：

[1] UNIV TEXAS,DEPT CHEM & BIOCHEM,AUSTIN,TX 78712

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 194卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(92)86066-Q

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 new format for describing the interactions among atoms capable of covalent bond formation is introduced and applied to sulfur in both molecular cluster and bulk amorphous forms. Bonding is described locally and evaluated via a semi-empirical quantum-chemical expression, while non-bonding interactions are described by conventional molecular mechanics. The new method is shown to capture the essential features of both the molecular and bulk phases in a generalizable format with few adjustable parameters, while retaining the computational efficiency required for the simulation of bulk condensed phase systems.

引用

页码：363 / 369

页数：7

共 40 条

[1] CONFORMATIONAL-ANALYSIS .108. CALCULATION OF STRUCTURES AND ENERGIES OF ALKANETHIOLS AND THIA-ALKANES BY MOLECULAR MECHANICS METHOD [J].