多面体碳烷的分子轨道方法研究

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (8): 1091.

多面体碳烷的分子轨道方法研究

胡旭光, 李前树

吉林大学理论化学研究所, 长春, 130021

收稿日期:1990-02-09 出版日期:1991-08-24 发布日期:1991-08-24
通讯作者: 李前树
基金资助:
国家自然科学基金

A Study on Electronic Structure of Polyhedranes C_2nH_2nwith Molecular Orbital Method

Hu Xu-guang, Li Qian-shu

Institute of Theoretical Chemistry, Jilin University, Changchun, 130021

Received:1990-02-09 Online:1991-08-24 Published:1991-08-24

摘要/Abstract

摘要： 利用INDO自洽场方法和Edmiston-Ruedenberg定域化方法,计算了多面体碳烷C_2nH_2n(n=2,3,4,5和10)及其骨架C_2n,讨论了它们的电子结构、稳定性和化学键性质。

关键词: 多面体碳烷, INDO计算, 定域化分子轨道

Abstract: In this paper quantum chemistry calculations on polyhedrones C_2nH_2n(n= 2,3,4,5 and 10) and their skeletons C₂are made by INDO method and Edmiston-Ruedenberg localization method. Then their electronic structure, stability and the properties of chemical bonds for the molecules are compared and discussed.

Key words: Polyhedrone C_2nH_2n, INDO calculation, Localized molecular orbital

TrendMD:

胡旭光, 李前树. 多面体碳烷的分子轨道方法研究. 高等学校化学学报, 1991, 12(8): 1091.

Hu Xu-guang, Li Qian-shu . A Study on Electronic Structure of Polyhedranes C_2nH_2nwith Molecular Orbital Method. Chem. J. Chinese Universities, 1991, 12(8): 1091.