Monte Carlo simulation approach to internal partition functions for van der Waals molecules

被引：15

作者：

Riganelli, A ^{[1
]}

Wang, W ^{[1
]}

Varandas, AJC ^{[1
]}

机构：

[1] Univ Coimbra, Dept Quim, P-3049 Coimbra, Portugal

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1999年 / 103卷 / 41期

关键词：

D O I：

10.1021/jp991494t

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：

Classical Monte Carlo simulation methods have been used to evaluate the internal partition function of diatomic and triatomic van der Waals molecules. All simulation methods are simple to implement and are shown to yield very accurate results for Ar...O, Ar...O-2, and Ar...CN when compared with the corresponding exact quantum mechanical results. Their efficiencies are also examined.

引用

页码：8303 / 8308

页数：6

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