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碳硼烷(C2B10H11)2稳定性的从头算研究
引用本文:吴洪,解庆范. 碳硼烷(C2B10H11)2稳定性的从头算研究[J]. 哈尔滨师范大学自然科学学报, 2004, 20(4): 74-75
作者姓名:吴洪  解庆范
作者单位:泉州师范学院;泉州师范学院
摘    要:对两种不同构型的(C2B10H11)2(分别为D5h和D5d对称性)进行了几何优化计算.从总能量,HOMO-LUMO能隙,原子净电荷,以及键长等数据,讨论和比较了它们的稳定性.结果表明:交叉式的D5d构型稳定,二聚体中上下笼是以C-C单键相连接的.

关 键 词:碳硼烷(C2B10H11)2  从头算  稳定性
修稿时间:2004-05-11

AB INITIO CALCULATION STUDY ON THE STABILITY OF CABORANE (C2B10H11)2
Wu Hong Xie Qingfan. AB INITIO CALCULATION STUDY ON THE STABILITY OF CABORANE (C2B10H11)2[J]. Natural Science Journal of Harbin Normal University, 2004, 20(4): 74-75
Authors:Wu Hong Xie Qingfan
Affiliation:Quanzhou Teachers College
Abstract:The stability of carborane (C 2B 10H 11) 2 with different symmetry (D 5h and D 5d) was studied by using ab initio calculations. By means of geometry optimization from the calculated results of total energies, HOMO-LUMO gaps, net atomic charges and bond lengths, it was indicated that the more stable conformation is D 5d,
Keywords:Carborane (C 2B 10H 11) 2  ab initio calculation  Stability  
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