Theoretical Description of the Electronic Structure of the Alkali Hydride Cation NaH

A theoretical determination of the electronic structure of NaH+ is presented. Potential energy curves and dipole moments have been computed for 482Λ(+) electronic states (i.e., correlated adiabatically up to Na(6s) + H+) through a model-potential-type method over a wide range of R. Equilibrium dista...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-06, Vol.109 (24), p.5411-5414
Main Author: Magnier, Sylvie
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A theoretical determination of the electronic structure of NaH+ is presented. Potential energy curves and dipole moments have been computed for 482Λ(+) electronic states (i.e., correlated adiabatically up to Na(6s) + H+) through a model-potential-type method over a wide range of R. Equilibrium distances, transition energies, depths of wells, and/or heights of humps predicted at short and large interatomic separations are reported and compared with available experimental and theoretical values. Variations of the static dipole polarizabilities versus internuclear distance have been determined for the two lowest states.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp040711+