ArH＋势能曲线的从头计算
ArH＋세능곡선적종두계산
Ab Initio Potential Curve for ArH＋
  • 万方数据
    物理化学学报 물이화학학보
    ACTA PHYSICO-CHIMICA SINICA
    2001年 4期 289-291 ,共3页

    王胜龙%屈军艳%郭锐%赵新生

    왕성룡%굴군염%곽예%조신생

    ArH+%势能面,从头计算 ArH+%勢能麵,從頭計算
    ArH+%세능면,종두계산


    The molecular parameters of ArH＋ have been calculated with different quantum chemistry methods and basis sets.Based on the data from QCISD/Aug cc pVTZ ab initio calculation for different configurations of ArH＋ and the experimental data,an accurate potential curve for ArH＋ has been constructed.The molecular properties,such as dissociation energy,equilibrium bond length,and vibrational energy levels,can be accurately reproduced.
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