O_2分子激发态a^1Δ_g和b^1Σ_g^+态的分析势能函数

The potential energy function for a^1Δ_g and b^1Σ_g^+ states of O_2 molecule

以aug-cc-pVQZ,cc-pV5Z,6-311++g(d,p)和6-311++g(3df,3pd)等为基函数,采用多组态相互作用(MRCI)方法对O2分子最低的两个激发态1Δg和1Σg+的平衡结构、谐振频率和势能曲线进行了计算.并选用Murrell-Sorbie势能函数对曲线进行拟合,利用拟合的参数值计算出了力常数和光谱数据.结果表明计算值与实验值符合较好.

The equilibrium structure,harmonic frequency and potential energy curves for two of the excited states a^1Δg and b^1Σ^＋g of O2 molecule were calculated by using MRCI method with aug-cc-pVQZ,cc-pV5Z,6-311（＋＋）g（d,p）and 6-311（＋＋）g（3df,3pd） basis sets.The analytical potential energy functions for a^1Δg and b^1Σ^＋g of O2 was fitted by Murrell-Sorbie theory.The force constants and spectrum data were obtained according to fitted parameters.Results show that our results are good agreed with the experimental value.