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Title: Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion

Abstract

The ground and excited electronic states of the uranyl ion UO{sub 2}{sup 2+} are computed using relativistic core and spin-orbit potentials and multireference graphical unitary group approach configuration interaction as implemented in the COLUMBUS suite of programs. Excitation energies, symmetric stretch vibrational frequencies, and angular momentum coupling properties are compared to the extent possible with spectroscopic data from Cs{sub 2}UO{sub 2}Cl{sub 4} and CsUO{sub 2}(NO{sub 3}){sub 3}.

Authors:
;
Publication Date:
Research Org.:
Ohio State Univ., Columbus, OH (US)
Sponsoring Org.:
USDOE
OSTI Identifier:
20000065
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory
Additional Journal Information:
Journal Volume: 103; Journal Issue: 34; Other Information: PBD: 26 Aug 1999; Journal ID: ISSN 1089-5639
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; URANYL COMPOUNDS; EXCITED STATES; L-S COUPLING; SPECTROSCOPY; THEORETICAL DATA

Citation Formats

Zhang, Z., and Pitzer, R.M. Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion. United States: N. p., 1999. Web. doi:10.1021/jp991867q.
Zhang, Z., & Pitzer, R.M. Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion. United States. doi:10.1021/jp991867q.
Zhang, Z., and Pitzer, R.M. Thu . "Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion". United States. doi:10.1021/jp991867q.
@article{osti_20000065,
title = {Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion},
author = {Zhang, Z. and Pitzer, R.M.},
abstractNote = {The ground and excited electronic states of the uranyl ion UO{sub 2}{sup 2+} are computed using relativistic core and spin-orbit potentials and multireference graphical unitary group approach configuration interaction as implemented in the COLUMBUS suite of programs. Excitation energies, symmetric stretch vibrational frequencies, and angular momentum coupling properties are compared to the extent possible with spectroscopic data from Cs{sub 2}UO{sub 2}Cl{sub 4} and CsUO{sub 2}(NO{sub 3}){sub 3}.},
doi = {10.1021/jp991867q},
journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},
issn = {1089-5639},
number = 34,
volume = 103,
place = {United States},
year = {1999},
month = {8}
}