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中国物理学会期刊

SiOH和HSiO分子的结构与势能函数

CSTR: 32037.14.aps.57.1587

The structure and potential energy function of SiOH and HSiO

CSTR: 32037.14.aps.57.1587
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  • 使用B3P86/6-311++G**方法对SiOH/HSiO(CS,X2A′)基态分子进行几何优化,得到了SiOH/HSiO分子的平衡几何构型和力常数.根据原子分子反应静力学原理得到SiOH分子可能的电子状态和离解极限.应用多体展式理论方法推导出了SiOH基态分子的解析势能函数.

     

    By using B3P86/6-311++G** method, the equilibrium geometry of SiOH/HSiO (CS,X2A′)molecule has been calculated .The possible electronic state and the reasonable dissociation limit for the ground state of SiOH molecule is determined based on atomic and molecular reaction statics. The analytic potential energy function of SiOH molecule was derived by many-body expansion theory.

     

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