BH_4中性分子和离子结构的量子拓扑研究  

Topological Studies on the Structures of the Neutral and Charged BH_4

作　　者：默丽欣[1] 曾艳丽[1] 张雪英[1] 郑世钧[1] 孟令鹏[1] 

机构地区：[1]河北师范大学化学与材料科学学院计算量子化学研究所,石家庄050016

出　　处：《物理化学学报》2007年第1期120-123,共4页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(20573032);河北省自然科学基金(B2006000137)资助项目

摘　　要：采用密度泛函方法B3LYP和耦合簇方法CCSD分别在6-311+G(d,p)水平上对BH4+、BH4和BH4-的构型进行全优化,并从量子拓扑学的角度对各稳定构型进行电子密度拓扑分析.研究表明,BH4+、BH4和BH4-分别具有C2v、C2v和Td对称性.BH4+和BH4中都存在B—H键、H—H键和原子-分子键;而BH4-中存在着四个相同的B—H键;BH4中含有未成对电子,其主要围绕B原子运动.The structures of BH^＋ 4 BH4, and BH^- 4 were optimized at the level of B3LYP/6-311＋G（d,p） and CCSD/6-311＋ G（d,p）. The topological analyses of electronic density for chemical bonds of the neutral and charged BH, were performed. The calculated results show that the symmetries of BH^＋ 4 BH4, and BH^- 4 are C2v, C2v, and Td respectively. There are B-H bond, H-H bond and atom-molecular bond in BH^＋ 4 and BH4, There are four equivalent B-H bonds in BH^- 4 In the case of BH, there is an unpaired electron that occurs near the boron atom.

关 键 词：硼氢化物 几何构型 对称性 化学键 电子密度拓扑分析 

分 类 号：O641.1[理学—物理化学]