摘要
选择22种具有双键的有机小分子(含C、H、O和N原子)作模型分子,应用ab initioSTO-3G和Foster-Boys定域化分子轨道程序,对它们的定域分子轨道进行了研究,得到了定域分子轨道能量,确定了相应分子轨道间的相互作用。对烯类分子的光电子能谱进行了分析,结果较为满意。
The localized molecular orbitals(LMO) of selected 22 organic small molecules containing C, H, O and N atoms and double bonds are studied by use of ab initio STO-3G and Foster-Boys localized program. The energies of the LMO's are obtained and the interactions between corresponding LMO's are examined. The photoelectronic spectra of the molecules of ehtylene series are analyzed by using LMO model and the results are consistent with experiments.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1989年第1期62-67,共6页
Chemical Journal of Chinese Universities
基金
国家教育委员会基金
关键词
定域分子轨道
双键分子
光电子能谱
Localized molecular orbitals (LMO), Molecules containing double bond, Photoelectronic spectra
