Two-center Coulomb functions
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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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)
创建时间：
2020-01-02
