摘要
使用Gaussian 98程序中的HF和DFT法,在STO 3G和6 311+G(d,p)基组水平下,分别对烯丙基、环丙烯基、戊二烯基、环戊二烯基及其正负离子和丁二烯、已三烯、苯等共轭分子进行了全优化几何构型的量子化学计算,并将计算结果与HMO理论计算进行了比较.
The calculation of quantum chemistry were carried out on allyl,cyclopropenyl radical,piperylene, cyclopentadienyl,and related cation,anion,butadiene,hexatriene, benzene, etc, configuration of these conjugated molecules were optimized in full geometries using HF and DFT methods in Gaussian-98 program.The calculated results compare with calculation of HMO method on these molecules.
出处
《甘肃教育学院学报（自然科学版）》
2003年第2期76-82,共7页
Journal of Gansu Education College(Natural Science Edition)
关键词
共轭体系
HMO法
交替烃
离域能
conjugation system
delocalization energy
HMO method
alternant hydrocarbon
