STRUCTURE AND DYNAMICS OF ASSOCIATED MOLECULAR-SYSTEMS .1. COMPUTER-SIMULATION OF LIQUID-HYDROGEN FLUORIDE

被引：110

作者：

KLEIN, ML ^{[1
]}

MCDONALD, IR ^{[1
]}

机构：

[1] UNIV LONDON ROYAL HOLLOWAY COLL,DEPT CHEM,EGHAM TW20 0EX,SURREY,ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 71卷 / 01期

关键词：

D O I：

10.1063/1.438071

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：

Recently proposed models for the interaction between two hydrogen fluoride molecules have been used in molecular dynamics simulations of the liquid. Results on the structure and dynamics are presented and comparison is made with experimental data on self-diffusion and with neutron inelastic scattering measurements. The simulated liquid is found to be characterized by a high degree of chain polymerization, but no evidence has been found of the formation of rings. © 1979 American Institute of Physics.

引用

页码：298 / 308

页数：11

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