Numerical evaluation of Kratzer oscillator matrix elements

Published: 1 January 1992| Version 1 | DOI: 10.17632/w24s2zmkbd.1
Robert E. Tuzun, Don Secrest


Abstract A subroutine that calculates Kratzer oscillator matrix elements of products of exponentials and integer powers of position is presented. The closed form expression for any such matrix element includes a terminating F_2hypergeometric function. Stable recursion relations used to evaluate a quantity related to F_2are used while calculating matrix elements. Title of program: KROSC1 Catalogue Id: ACHO_v1_0 Nature of problem This subroutine calculates a Kratzer oscillator matrix element of products of exponentials and integer powers of position. Matrix elements of this type are used to calculate kinetic energy matrix elements in variational calculations; they can also be used for quite general potential types such as Born-Mayer and Simons-Parr-Finlan. Versions of this program held in the CPC repository in Mendeley Data ACHO_v1_0; KROSC1; 10.1016/0010-4655(92)90199-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics