OH分子基态和第一激发态的势能函数

Potential Energies of OH Ground State and the First Excited State

采用多参考组态作用(MRCI)方法和aug-cc-pVTZ,aug-cc-pVQZ,cc-pV5Z,6-311++g(d,p)和6-311++g(3df,3pd)几个不同基组对OH分子的基态(X2Π)和第一激发态(A2Σ+)的势能曲线进行计算.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力常数和光谱数据.结果表明计算值与实验值吻合较好.

MRCI method with aug-cc-Pvtz,aug-cc-pVQZ,cc-pV5Z,6-311 ＋＋ g（d,p） and 6-311 ＋＋ g（3df,3pd） basis sets is used to calculate potential curves of OH ground state and the first excited state.Murrell-Sorbie potential functions are fitted.Force constants and spectroscopic data are obtained.Our results are in agreement with experimental values.