Two-center Coulomb functions

Abstract Two-center Coulomb functions are crucial to describe the ionization continua of diatomic molecules, since the latter cannot be well represented by linear combinations of one-center Coulomb functions. A code to numerically evaluate the two-center angular as well as radial regular Coulomb functions is presented here. Title of program: TCOULOM Catalogue Id: ADFY_v1_0 Nature of problem Subroutine TCOULOM is a FORTRAN77 subroutine to calculate the regular two-center Coulomb functions for the positive energy, epsilon. This program requires six constants. R: internuclear distance, Z1 and Z2: two positive charges, m and q: quantum numbers, epsilon: energy of an outgoing electron. Atomic units are employed. Versions of this program held in the CPC repository in Mendeley Data ADFY_v1_0; TCOULOM; 10.1016/S0010-4655(97)00045-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 双中心库仑函数（two-center Coulomb functions）对于描述双原子分子的电离连续态至关重要，因为双原子分子的电离连续态无法通过单中心库仑函数的线性组合得到良好表征。本文提供了一款可数值计算双中心角向以及径向正则库仑函数（regular Coulomb functions）的程序代码。 程序名称：TCOULOM 目录编号：ADFY_v1_0 问题属性 子程序TCOULOM是一个FORTRAN77子程序，用于计算正能ε下的正则双中心库仑函数。本程序需要六个常量：R为核间距，Z₁与Z₂为两个原子的正电荷数，m与q为量子数，ε为出射电子的能量。计算采用原子单位制。 本程序在Mendeley数据中的CPC程序仓库内的版本为：ADFY_v1_0；TCOULOM；10.1016/S0010-4655(97)00045-3 本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）