摘要
在B3LYP/6-311++G**理论水平上对CH3N和CH2NH的分子结构和分子光谱进行理论研究,得到CH3N基态具有C3v对称性,电子态为3A1;CH2NH分子基态具有Cs对称性,电子态为1A′,3A″、5A″和5B2态为激发态,稳定性依次降低.同时得到基态振动光谱与拉曼光谱.
The molecular structures and spectra of CH3N and CH2NH are investigated at B3LYP/6-311 ＋ ＋ G ＊ ＊ level. The ground state of CH3N molecule is ^3A1 with C3, symmetry. The ground state of CH2NH molecule is ^1A′ with C, symmetry, and the ,^3A″, ^5A″ ^B2 states are excited states, their stabilities decrease in sequence. The vibrational spectrum and Raman spectrum of the ground state are obtained.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2008年第4期460-463,共4页
Journal of Sichuan Normal University（Natural Science）
基金
四川省教育厅自然科学重点基金(07ZD043)资助项目
