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Home > Wen Yuan (High School Edition) > 2018 No.12 > VH2分子较低能量结构的理论研究

  • VH2分子较低能量结构的理论研究

    Author(s)：

    任桂明 周晓云 周梦 景素华

    Publication Title：

    Wen Yuan (High School Edition) 2018 No.12

    Affiliations：

    武警警官学院,四川省 成都市 610213

    Abstract：

    本文用密度泛函中的B3LYP和BP86方法在DZP全电子基组水平上对VH2分子的较低能量构型及其电子态、对称性、电偶极矩、键长和键角等进行了理论计算,结果表明:VH2分子有五个较低能量构型,均具有C2v对称性.

    Keywords：

    DFT;钒氢化合物;基态构型

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    [1] 任桂明,周晓云,周梦,景素华.VH2分子较低能量结构的理论研究[J].Wen Yuan (High School Edition),2018(12),.

文渊(高中版)
Wen Yuan (High School Edition)

Language: 中文

CN：11-9276/G

ISSN：2096-6288

Publication Frequency: 月刊

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