青岛大学学报（自然科学版）2017，Vol.30Issue(1)：29-34,6.DOI:10.3969/j.issn.1006-1037.2017.02.07
CH2NH+2体系在高激发态上的非绝热动力学理论研究
Theoretical Studies of Nonadiabatic Dynamics on High-Lying Excited States of CH2NH+2
摘要
Abstract
Methaniminium cation (CH2NH+2) is a typical molecular system for understanding the photoexcitation.So far, theoretical studies of nonadiabatic dynamics on CH2NH+2 mostly focused on its dynamics starting from the low-lying excited states.However, the higher excitation should also have potential influence on the dynamics of CH2NH+2.Thus, the nonadiabatic dynamics of CH2NH+2 molecular system starting from the high-lying excited states is studied by using the on-the-fly trajectory surface-hopping (TSH) approach at the TDDFT level in this work.Through the TSH method, the dynamics with the starting on the singlet excited states (S3/S4/S5) are simulated.The analysis of dynamic results shows that the dissociations of CN and CH/NH hardly occur at the same time.Along with becoming higher of excited state, the increasing of dissociations' number of the CH/NH induces the decrease of system's energy and fewer dissociations of CN bond.And the torsional motions are not dominant in the TSH dynamics from the high-lying excited states.关键词
面跳跃/非绝热动力学/CH2NH+2Key words
surface-hopping/nonadiabatic dynamics/CH2NH+2分类
数理科学引用本文复制引用
江圣世,谢宇,任伟康,袁峰..CH2NH+2体系在高激发态上的非绝热动力学理论研究[J].青岛大学学报（自然科学版）,2017,30(1):29-34,6.基金项目
国家自然科学基金(批准号:21503248)资助. （批准号:21503248）
