PATH INTEGRAL SIMULATION OF THE FREE-ENERGY OF (LENNARD-JONES) NEON

被引：43

作者：

MORALES, JJ ^{[1
]}

SINGER, K ^{[1
]}

机构：

[1] UNIV LONDON ROYAL HOLLOWAY & BEDFORD NEW COLL,DEPT CHEM,EGHAM,SURREY,ENGLAND

来源：

MOLECULAR PHYSICS | 1991年 / 73卷 / 04期

关键词：

D O I：

10.1080/00268979100101621

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 quantum mechanical contribution to the free energy of simple fluids can be conveniently determined by path integral simulation and 'lambda-integration', choosing the classical fluid as reference system. In this paper the method is applied to liquid Lennard-Jones (LJ) neon. The properties of the quantum mechanical and the classical liquids are compared with each other and with experimental data.

引用

页码：873 / 880

页数：8

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