RELATIVISTIC PSEUDOPOTENTIAL CALCULATIONS OF THE GROUND-STATE SPECTROSCOPIC PROPERTIES OF HBR

Authors
SETH M FISCHER TH SCHWERDTFEGER P
Citation
M. Seth et al., RELATIVISTIC PSEUDOPOTENTIAL CALCULATIONS OF THE GROUND-STATE SPECTROSCOPIC PROPERTIES OF HBR, Journal of the Chemical Society. Faraday transactions, 92(2), 1996, pp. 167-174
Citations number
84
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Journal of the Chemical Society. Faraday transactions → ACNP
ISSN journal
09565000
Volume
92
Issue
2
Year of publication
1996
Pages
167 - 174
Database
ISI
SICI code
0956-5000(1996)92:2<167:RPCOTG>2.0.ZU;2-W
Abstract
Spectroscopic properties are predicted for the diatomic HBr using a sc alar relativistic pseudopotential approach. The potential curves are d iscussed at different levels of theory. The dipole moment and static d ipole polarizability curves are calculated by using a finite field tec hnique. Rotational, vibrational and isotope effects on molecular prope rties are investigated. The calculated spectroscopic constants are in good agreement with the available experimental data.