| Be_2C_6~(2-)的排斥库仑能垒和稳定性 |
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| 引用本文： | 李青,张聪杰.Be_2C_6~(2-)的排斥库仑能垒和稳定性[J].山西师范大学学报,2004(2). |
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| 作者姓名： | 李青 张聪杰 |
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| 作者单位： | 山西临汾钢铁公司，山西师范大学化学与材料科学学院 山西临汾，041000，山西临汾041004 |
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| 基金项目： | 山西省青年科学基金资助(批准号:20221012) |
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| 摘 要： | 利用abinitio方法,在HF/6-311+G 水平上研究了铍碳双原子体系Be2C2-6,发现只有直线分子是可以稳定存在的,在对所有的16种直线结构的能量和振动频率的计算表明,除有两个构型存在虚频外,其他均在势能面的极小点上.其中两个Be原子分割三对C-C三键的异构体在几何上是最稳定的,表示为C2BeC2BeC2-2.进一步在HF/6 311+G 和MP2/6 311+G 水平上计算了Be6C2-2的排斥库仑能垒(RCB),同时给出了RCB的解析表达式为:V(r)=A+B(r-E)+C(r-E)exp(-D(r-E))其中A,B,C,D和E是拟合参数.
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| 关 键 词： | Be2C2-6 排斥库仑能垒(RCB) 稳定性 |
The Repulsive Coulomb Barrier and Stability of Be_2C_6~(2-) Dianions |
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| LI Qing,ZHANG Cong-jie.The Repulsive Coulomb Barrier and Stability of Be_2C_6~(2-) Dianions[J].Journal of Shanxi Teachers University,2004(2). |
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| Authors: | LI Qing ZHANG Cong-jie |
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| Institution: | LI Qing~1,ZHANG Cong-jie~2 |
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| Abstract: | Mixed beryllium-carbon dianion Be_2C~(2-)_6 has been investigated using ab initio. The geometries, vibrational frequencies, electron total energy of the 16 kinds of isomers of Be_2C~(2-)_6 dianion are carried out at HF/6-311+G~* level. The results show that their most stable isomers are better referred as C_2BeC_2BeC~(2-)_2. The repulsive Coulomb barriers (RCB) of the most stable isomer are calculated on the basis of HF and MP2 with the 6-311+G~* basis set. The general analytical formula of RCB for the Be_2C~(2-)_6 dianions is suggested as, V(r)=A+B(r-E)+C(r-E)exp(-D(r-E)), where A, B, C, D and E are the fitting parameters. |
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| Keywords: | Be_2C~(2-)_6 Repulsive Coulomb Barrier (RCB) Stability |
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