The Hakubi Center, Kyoto University, Kyoto 606-8501, Japan.
J Chem Phys. 2010 Jun 28;132(24):241102. doi: 10.1063/1.3457903.
Search for transition structures (TSs) as first-order saddles is one of the most important tasks in theoretical study of chemical reaction. Although automated search has been established either by starting from a local minimum (MIN) or by connecting two MINs, there is no systematic method which can locate TSs of A+B-->X(+Y) type reactions starting from separated reactants. We propose such an approach for the first time; it was demonstrated to work very well in the SN2, Diels-Alder, and Wittig reactions.
寻找过渡态结构（TS）作为一阶鞍点是化学反应理论研究中最重要的任务之一。尽管已经通过从局部最小值（MIN）开始或连接两个 MIN 来建立自动搜索，但没有系统的方法可以从分离的反应物开始定位 A+B-->X(+Y) 类型反应的 TS。我们首次提出了这样的方法；它在 SN2、Diels-Alder 和 Wittig 反应中表现得非常好。
