CONSTRUCTION OF MOLECULAR-POTENTIAL ENERGY CURVES BY AN OPTIMIZATION METHOD

J WANG, AJ BLAKE, DG MCCOY, L TOROP

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

A technique for determining the potential energy curves for diatomic molecules from measurements of diffused or continuum spectra is presented. It is based on a numerical procedure which minimizes the difference between the calculated spectra and the experimental measurements and can be used in cases where other techniques, such as the conventional RKR method, are not applicable. With the aid of suitable spectral data, the associated dipole electronic transition moments can be simultaneously obtained. The method is illustrated by modeling the "longest band" of molecular oxygen to extract the E 3-SIGMA-u- and B 3-SIGMA-u- potential curves in analytical form.

Original languageEnglish
Pages (from-to)13-18
Number of pages6
JournalChemical Physics
Volume150
Issue number1
DOIs
Publication statusPublished - 15 Jan 1991

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