CFHH-GLF方法直接求解氢分子体系中相关函数的选取及相应矩阵元的推导

Using the CFHH-GLF Method to Solve the H₂ Molecule System Directly: the Selection of Correlation Function and the Analytical Representations of the Correlated Matrix Elements

摘要: 给出了在非正则超球坐标系下用相关函数超球谐-广义拉盖尔函数方法(CFHH-GLF)对氢分子薛定谔方程进行直接求解时相关函数的选取原则,引入相关函数,进行了方程的推导,并列出所涉及的相应矩阵元的解析表达式,在推导过程中,利用了合流超几何函数、拉卡系数和维格纳系数的一些性质.

Abstract: This paper has given the selation rules of the correlation function when solving Schrodinger equation directly in irregular hyperspherical coordinates using CFHH-GLF method. After chose the correlation function, we have done the reasoning of the equation of the system and given the analytical representation of the correlated matrix elements. We also utilized some characters of Saalschutzian generalizcd hypergeometric functions, Wigner coefficient and Roach Coefficient.