Banerjee Shiladitya, Skouteris Dimitrios, Barone Vincenzo
Scuola Normale Superiore, Pisa, Italy.
Comput Sci Appl. 2017 Jul 15;10408:328-337. doi: 10.1007/978-3-319-62404-4_24.
A diabatic system of two electronic potential energy surfaces as well as the coupling between them is presented. The system is to be used to study the dynamics of the S → S internal conversion of azulene and is based on single point calculations of the minima of the two surfaces and a dipole-quadrupole (DQ) diabatization. Based on this, a couple of harmonic diabatic surfaces together with a linear coupling surface have been devised. Some preliminary dynamics results are shown.
本文提出了一个具有两个电子势能面及其耦合的非绝热体系。该体系将用于研究薁的S→S内转换动力学，它基于两个表面极小值的单点计算以及偶极-四极（DQ）非绝热处理。在此基础上，设计了几个谐波非绝热表面以及一个线性耦合表面。展示了一些初步的动力学结果。
Zotero 插件