计算由C_5H_8O^+获得小分子碎片CH_2^+的途径研究(英文)  

Studies on the way of obtain CH_2^+ by C_5H_8O^+ small fragments calculation

作　　者：祝颖[1] 陈洪斌[1] 

机构地区：[1]吉林医药学院,吉林吉林132013

出　　处：《计算机与应用化学》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)

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.

关 键 词：环戊酮离子 解离 激发态 

分 类 号：O641.1[理学—物理化学] O562.4[理学—化学]