A strategy for obtaining a more accurate transition state estimate using the growing string method

被引：18
|
作者：
Goodrow, Anthony [1 ]
Bell, Alexis T. [1 ]
Head-Gordon, Martin [2 ]
机构：
[1] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 484卷 / 4-6期
基金：
美国国家科学基金会;
关键词：
NUDGED ELASTIC BAND; SADDLE-POINTS; LOCATION;
D O I：
10.1016/j.cplett.2009.11.050
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 present study describes a new method for obtaining a more accurate transition state estimate through interpolation of the reaction pathway. The method can be implemented using the reaction pathway or during the reparameterization step of the modified-growing string method. The transition state estimate is obtained by mapping the location of the maximum in energy along the reaction pathway to a set of coordinates in phase space. This method has been tested on three reactions of increasing complexity, representing a 35.0-77.8% reduction in CPU time for the transition state optimization calculation compared to using the geometry highest in energy. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：392 / 398
页数：7
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