MORSMATEL: a rapid and efficient code to calculate vibration-rotational matrix elements for r-dependent operators of two Morse oscillators

Abstract The computer program MORSMATEL has been developed to calculate vibrational-rotational matrix elements of several r-dependent operators of two Morse oscillators. This code is based on a set of recurrence relations which are valid for any value of the power and of the quantum numbers v and J of each oscillator. Title of program: MORSMATEL Catalogue Id: ACHM_v1_0 Nature of problem In many fields of molecular physics, such as vibration-rotational spectroscopy of polyatomic systems, Franck-Condon factor calculations or transition probabilities, we need to evaluate integrals between Morse wavefunctions of certain r-dependent operators. It is necessary to have a rapid and efficient procedure to calculate integrals of these types in both orthogonal and nonorthogonal cases with wavefunctions belonging to the same or different Morse oscillators. Analytic, asymptotic and numerica ... Versions of this program held in the CPC repository in Mendeley Data ACHM_v1_0; MORSMATEL; 10.1016/0010-4655(92)90198-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 现已开发计算机程序MORSMATEL，用于计算两个莫尔斯振子（Morse oscillators）的若干与r相关的算符的振动-转动矩阵元。本程序基于一组递推关系，该关系适用于任意幂次以及每个振子的量子数v与J的取值。 程序名称：MORSMATEL 目录编号：ACHM_v1_0 问题本质 在分子物理学的诸多领域中，例如多原子体系的振动-转动光谱学、弗兰克-康登因子（Franck-Condon factor）计算或跃迁概率计算，我们需要对特定与r相关的算符的莫尔斯波函数之间的积分进行求值。亟需一种快速高效的方法，在正交与非正交场景下，针对属于同一或不同莫尔斯振子的波函数，计算此类积分。解析、渐近与数值... 孟德尔莱数据（Mendeley Data）中CPC程序库收录的本程序版本：ACHM_v1_0；MORSMATEL；10.1016/0010-4655(92)90198-8 本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019）