LOCATING TRANSITION-STATES USING DOUBLE-ENDED CLASSICAL TRAJECTORIES

被引：15
|
作者：
MATRO, A [1 ]
FREEMAN, DL [1 ]
DOLL, JD [1 ]
机构：
[1] BROWN UNIV,DEPT CHEM,PROVIDENCE,RI 02912
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 12期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1063/1.467863
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：
In this paper we present a method for locating transition states and higher-order saddles on potential energy surfaces using double-ended classical trajectories. We then apply this method to 7- and 8-atom Lennard-Jones clusters, finding one previously unreported transition state for the 7-atom cluster and two for the 8-atom cluster. © 1994 American Institute of Physics.
引用
收藏
页码：10458 / 10463
页数：6
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