Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method
Systematic Exploration of Chemical Structures and Reaction Pathways on the Quantum Chemical Potential Energy Surface by Means of the Anharmonic Downward Distortion Following Method
复制标题
利用非简谐向下畸变跟踪方法系统探索量子化学势能面上的化学结构和反应路径
DOI：
10.1007/978-94-007-2076-3_22
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Y. Osada
中科院分区：
文献类型：
--
作者：
K. Ohno;Y. Osada
势能面的非谐向下变形（ADD）已被用于自动化的全球反应路线映射的一个给定的化学式的BCNOS。结果表明，ADD跟踪方法不仅得到的平衡结构（EQ）数（122）比随机方法的EQ数（103）多，而且还得到了连接EQ的430个过渡结构（TS）和155个解离通道（60个通过TS和95个不通过TS）的整个反应途径。有趣的倾向，发现化学偏好的异构体结构和它们的解离片段以及特征反应途径，如片段旋转机制。
Anharmonic downward distortion (ADD) of potential energy surfaces has been used for automated global reaction route mapping of a given chemical formula of BCNOS. It is demonstrated that the ADD following method gives not only the larger numbers (122) of equilibrium structures (EQ) than those (103) of the earlier method by a stochastic approach but also the entire reaction pathways via 430 transition structures (TS) connecting the discovered EQ as well as 155 dissociation channels, 60 via TS and 95 without TS. Interesting propensities were found for chemical preference of isomeric structures and their dissociated fragments as well as characteristic reaction pathways, such as a fragment rotation mechanism.