Construction of potential curves for diatomic molecular states by the IPA method

Published: 1 January 2000| Version 1 | DOI: 10.17632/7v33vxjxjv.1
A. Pashov, W. Jastrzȩbski, P. Kowalczyk


Abstract A program package is presented which utilizes the Inverted Perturbation Approach (IPA) method for construction of potential energy curves of ^1 Σ and ^1 Π states of diatomic molecules directly from the experimental data. In most cases using the constructed IPA potential one can reproduce the experimental energy levels within the accuracy of measurement. The package is successfully tested in case of double minimum potential where the traditional RKR method is not applicable. Title of program: IPA, SCHROED Catalogue Id: ADLV_v1_0 Nature of problem This program constructs an accurate potential curve of a 1Sigma or a 1Pi state of a diatomic molecule from given energy levels of the state observed experimentally. Versions of this program held in the CPC repository in Mendeley Data ADLV_v1_0; IPA, SCHROED; 10.1016/S0010-4655(00)00010-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics