OREMWA PREDICTION OF THE STRUCTURE OF BENZENE CLUSTERS - TRANSITION FROM SUBSIDIARY TO GLOBAL ENERGY MINIMA

被引：23

作者：

WILLIAMS, DE

机构：

[1] Department of Chemistry, University of Louisville, Louisville

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 192卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(92)85512-9

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：

Minimum energy structures of benzene molecular clusters were obtained by off-ridge eigenvector minimization with annealing (OREMWA). The method is shown to be capable of locating global energy minima when the search is begun from a distant point. In addition, OREMWA does not lock onto symmetrical structures and is capable of automatically moving from subsidiary minima to the global minimum.

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页码：538 / 543

页数：6

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