【摘要】 采用Molpro程序包中的多参考组态相互作用方法(MRCI)结合赝势基组ECP10MDF和ECP28MDF基组对KRb分子的X~1Σ~+和1~3П态进行了单点能扫描.对已经得到的单点能采用最小二乘法进行了拟合.并得到了KRb分子的X~1Σ~+和1~3П态的力常数以及光谱常数,并首次得到了两个电子态的势能曲线函数.得到的两个电子态的光谱常数与已有的实验及理论报道进行了比较.结果表明本文的理论结果较以往的理论结果在精度上有了较大的改善,与实验结果更加接近.由此可以推断本文的势能曲线函数是准确可靠的.更多还原

【Abstract】 Multi reference configuration interaction method(MRCI)of the Molpro package combination with pseudopotential basis sets of ECP10 MDF and ECP28 MDF are adopted to calculate the X~1Σ~+and 1~3Пelectronic states of KRb molecule.The least square method is employed to fit the calculate energy.Besides,force constants,spectroscopic constants and potential energy curves are obtained for the X~1Σ~+and 1~3П electronic states of KRb molecule.The spectroscopic constants of the two electronic states are compared with the previous experimental and theoretical literatures.The results indicate that the theoretical results in this paper have been greatly improved in accuracy and closer to the experimental results.So,we can conclude that the analytical potential energy functions(APEFs)in this paper are accurate and reliable.更多还原