共轭烃中的非键分子轨道  

The Non-Bonding Molecular Orbitals in Conjugated Hydrocarbons

作　　者：刘振[1] 刘柏平[1] 

机构地区：[1]华东理工大学化工学院,化学工程联合国家重点实验室,上海200237

出　　处：《华南师范大学学报（自然科学版）》2013年第4期73-79,共7页Journal of South China Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(21174037)

摘　　要：采用"标注星号"求解共轭交替烃非键分子轨道(NBMO)的方法.对于奇数碳交替烃,其NBMO的线性组合系数满足"零和规则",结合"星号标注法"求解奇、偶交替共轭烯烃分子中非键分子轨道的实例,结合DFT计算,对共轭交替烃中的非键分子轨道进行了讨论与分析.The NBMO of alternant hydrocarbons could be determined by the ＂star notation＂ method. The coeffi-cients of the NBMO of odd altemant hydrocarbons ~e easy to be calculated using the ＂zero-sum rule＂ through un- determined coefficient method. Since multiple NBMOs may exist in some even alternant hydrocarbons, more than one algebra number must be employed for the star notation in the determination of the eoeffieients. A good agree-ment was observed between the results from ＂star notation＂ method and DFT calculations.

关 键 词：非键分子轨道 交替共轭烃 密度泛函理论 

分 类 号：J653[艺术—音乐]