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BH2的分子结构和势能函数

阎世英

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BH2的分子结构和势能函数

阎世英

The molecular structure and potential energy function of the ground state of BH2 molecule

Yan Shi-Ying
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  • 采用密度泛函理论(DFT)的B3P86方法和相对论有效原子实势理论模型(RECP),对BH2,BH2+和BH2-分子进行了优化,得到这些分子基态的电子状态分别是2A′,3A′,3A″. 计算也得到了BH2的分子结构和势能函数,它的离解能是7.752eV,BH2分子具有C2V
    The density function (B3P86) method with relativistic effective core potential has been used to optimize the structure of the ground state of BH2,BH2+ and BH2- molecules or ions,which are angular H-B-H, whose equilibrium nuclear distance and dissociation energy respectively are RBH=RBH=0.11899nm,RHH=0.21514nm,and 7.752eV; RBH=RBH=0.12896nm,RHH=0.14223nm; RBH=RBH=0.12037nm,RHH=0.21087nm. The analytic potential energy function of the ground state of BH2(2A′) has been derived by the many-body expansion theory using the equilibrium geometry structure parameters,dissociation energy and force constants,which is successfully used for describing the equilibrium geometry of BH2(2A′).
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出版历程
  • 收稿日期:  2005-06-24
  • 修回日期:  2005-12-20
  • 刊出日期:  2006-07-20

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