双链带状、三环管状与笼状硼团簇结构与成键的分析

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1、山西大学2015届硕士学位论文双链带状、三环管状及笼状硼团簇结构与成键分析作者姓名张素燕指导教师李思殿教授学科专业无机化学研究方向计算化学培养单位分子科学研究所学习年限2012年9月至2015年6月二〇一五年六月ThesisforMaster’sdegree,ShanxiUniversity,2015StructuralandBondingAnalysesofDouble-ChainRibbon,Triple-RingTube,andCage-LikeBoronClustersStudentNameSu-yanZhangSupervisorProf.Si-dianLiMajorInorgan

2、icChemistrySpecialtyComputationalChemistryDepartmentInstituteofMolecularChemistryResearchDuration2012.09-2015.06June,2015目录中文摘要....................................................................................................................IABSTRACT...............................................

3、........................................................................III第一章研究背景及课题设计思路.....................................................................................11.1裸硼团簇的研究概况..............................................................................................11.2硼氢化物的研究概况.....

4、.........................................................................................21.3平面硼层结构的研究概况.....................................................................................31.4课题思路设计及研究内容.....................................................................................3第二章理论基础和计

5、算方法.............................................................................................72.1密度泛函理论(DFT)...............................................................................................72.2与本论文相关的程序及具体理论方法..................................................................82.2.1M

6、inimaHopping搜索方法...........................................................................82.2.2Gaussian09程序..........................................................................................102.2.2.1结构优化与频率分析.......................................................................102.2.2.2正则

7、分子轨道分析...........................................................................112.2.2.3阴离子垂直剥离能和绝热剥离能的计算........................................112.2.2.4芳香性判断.............................................