摘要
用ＲＨＦ／６－３１Ｇ＊解析梯度方法研究了类硼烯ＨＢＬｉＦ的结构，得到了４个平衡构型和３个异构化反应的过渡态构型，分析了各构型的结构特点及稳定性，结果表明，构型是ＨＢＬｉＦ的最稳定构型，而和构型是ＨＢＬｉＦ参加化学反应的基本构型，文中还给出了各构型的Ｍｕｌｉｋｅｎ集居数和基本构型的前线分子轨道，并简单讨论了两种基本构型的化学活性．
おァ he geometries of one electron-lacking fragment,HBLiF,were investigated by ab initio method at RHF/631G level.Four types of equilibrium geometries and three transitional state geometries were located.Based on the relative energies of the involved geometries,the characteristics and stabilities of all the equilibrium geometries were also analyzed.The results indicate that the type of geometry is the most stable,and that ones of and [BHDWG1,WK2,WK1W] geometry may be the basic geometries taking part in the chemical reactions.The Mulliken populations and the frontier molecular orbitals were given,and chemical activity was also briefly discussed.
出处
《山东大学学报（自然科学版）》
CSCD
1998年第2期182-187,共6页
Journal of Shandong University(Natural Science Edition)
关键词
类硼烯
异构化反应
平衡构型
量子化学
HBLiF fragment
isomerization reaction
equilibrium geometries
transitional states
