密度泛函理论和从头算对1,3,5,7-四硝基立方烷的比较研究  

Comparative Investigation of 1,3,5,7-tetranitrocubane with Density Function Theory and HF Ab Initio Methids

作　　者：王东来[1] 孙晓平[1] 

机构地区：[1]鞍山师范学院化学系,辽宁鞍山114005

出　　处：《鞍山师范学院学报》2004年第2期50-53,共4页Journal of Anshan Normal University

基　　金：辽宁省教育厅高等学校科学研究资助项目 (No .2 0 2 42 0 10 5 7)

摘　　要：分别在Hartree Fock和混合密度泛函B3LYP理论下 ,用 6 31G 基函数研究了 1,3,5 ,7 四硝基立方烷 (TNC)分子的几何结构、电子结构和振动频率 ,讨论了这两种方法对优化几何的影响 ,分析了TNC的电子相关效应 .The geometry,electronic structure and vibration frequencies of 1,3,5,7-tetranitrocubane were performed at two theoretical levels, i.e., by the Hartree-Fock (HF) and B3LYP density functional theory methods using 6-31G* basis set. Comparisons were made between the B3LYP computed results and HF ab initio ones. The influence of two methods on geometrical parameters was discussed.The effect of tetranitrocubane electron correlation have been analyzed.

关 键 词：密度泛函理论 1 3 5 7-四硝基立方烷 TNC 几何结构 电子结构 振动频率 

分 类 号：O623.11[理学—有机化学]