A fast quadrature method for computing diatomic RKR potential curves

Published: 1 January 1973| Version 1 | DOI: 10.17632/44gp9yhp3f.1
Joel Tellinghuisen


Title of program: RKRPOT Catalogue Id: AAEE_v1_0 Nature of problem The RKR method provides a prescription for computing diatomic potential curves from empirical spectroscopic parameters. The right- and left- hand turning points on the curve are related to the spectroscopic quantities through the Klein f and g integrals. The heart of the problem is the evaluation of these improper integrals. Versions of this program held in the CPC repository in Mendeley Data AAEE_v1_0; RKRPOT; 10.1016/0010-4655(73)90093-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics