Matrix elements for anharmonic potentials: Application to I2 morse oscillator

G Delgado-Barrio; A M Cortina; A Varadé; P Mareca; P Villarreal; S Miret-Artés

doi:10.1002/jcc.540070214

Matrix elements for anharmonic potentials: Application to I₂ morse oscillator

J Comput Chem. 1986 Apr;7(2):208-212. doi: 10.1002/jcc.540070214.

Authors

G Delgado-Barrio¹, A M Cortina¹, A Varadé¹, P Mareca¹, P Villarreal¹, S Miret-Artés¹

Affiliation

¹ Instituto de Estructura de la Materia, C.S.I.C., Serrano, 119 28006 Madrid, Spain.

PMID: 29160576
DOI: 10.1002/jcc.540070214

Abstract

Many authors have contributed expressions for obtaining analytical matrix elements for Morse oscillators. In this work, we discuss the advantages of using these expressions. At the same time, we propose a full numerical method to calculate these matrix elements and we compare, for the I₂ system, the different results given by Gallas, Vasan, and Cross, and the variational method.