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)
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...