摘要
通过理论计算研究,旨在对环戊酮分子激发态的解离机制进行分析,给出对实验具有验证和指导意义的结果。用量子化学从头算方法中的CIS(Configuration Interaction with Single substitute)方法,采用6-31+G(d,p)基组计算了环戊酮离子的激发态结构和振动频率。研究由环戊酮离子获得小分子碎片CH_2^+的可能途径。
The theoretical study aims to analyze ionization and dissociation mechanism of cyclopentanone in the excited states and gives out a result with proved and directed significance for the corresponding experiments.Using the CIS （Configuration Interaction with Single Substitute） method,and 6-31＋G （d,p） basis set,we calculated the frequency of excited state of cyclopentanone ion （C5H8O＋） molecule.Studies on the possible way of obtain CH2＋ small fragments by cyclopentanone ion.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2014年第6期655-656,共2页
Computers and Applied Chemistry
基金
The Education Department of Jilin province 1025 science and technology research project funding(No.2012326)
the Education Department of Jilin province 1025 science and technology research project funding(No.2014545)
关键词
环戊酮离子
解离
激发态
ionized cyclopentanone
dissociation
excited states
