Practical improvements for the calculation of intermolecular energies

被引：51

作者：

Huron, Marie-Jose ^{[1
]}

Claverie, Pierre ^{[2
]}

机构：

[1] Inst Francais Petr, F-92 Rueil Malmaison, France

[2] Inst Biol Physicochim, CNRS, Lab Biochim Theor, F-75 Paris, France

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 4卷 / 07期

关键词：

D O I：

10.1016/0009-2614(69)85005-0

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：

Practical improvements for the semi-empirical calculation of long-range and short-range energies between two arbitrary molecules are given. Interaction energies between molecules of organic solvents are calculated and compared with experimental vaporization energies.

引用

页码：429 / 434

页数：6

共 26 条

[11]

Hirschfelder J.O., 1954, MOL THEORY GASES LIQ, P950

[12] INTERACTION CURVE OF NON-BONDED CARBON AND HYDROGEN ATOMS AND ITS APPLICATION [J].