| 碳硼烷(C2B10H11)2稳定性的从头算研究 |
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| 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. |
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| 作者姓名： | 吴洪 解庆范 |
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| 作者单位： | 泉州师范学院 |
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| 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．
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| 关 键 词： | 碳硼烷 稳定性 从头算 （C2B10H11）2 对称性 |
| 修稿时间： | 2004年5月11日 |
AB INITIO CALCULATION STUDY ON THE STABILITY OF CABORANE (C2B10H11)2 |
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| 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. |
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| Authors: | Wu Hong Xie Qingfan |
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| Institution: | Quanzhou Teachers College |
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| 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, |
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| Keywords: | Carborane (C 2B 10H 11) 2 ab initio calculation Stability |
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