关于Hückel分子轨道理论教学中的几个问题的探讨  

Discuss on Several Problemes in Teaching of Huckel Molecular Orbital Theory

作　　者：张伏龙[1] 庄善学[1] 权彬[1] 

机构地区：[1]甘肃联合大学理工学院,甘肃兰州730000

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)

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.

关 键 词：共轭体系 HMO法 交替烃 离域能 

分 类 号：O641.121[理学—物理化学]