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

Authors
Zhang, ZY Pitzer, RM
Citation
Zy. Zhang et Rm. Pitzer, Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion, J PHYS CH A, 103(34), 1999, pp. 6880-6886
Citations number
82
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
34
Year of publication
1999
Pages
6880 - 6886
Database
ISI
SICI code
1089-5639(19990826)103:34<6880:AORQCT>2.0.ZU;2-Y
Abstract
The ground and excited electronic states of the uranyl ion UO22+ are comput ed using relativistic core and spin-orbit potentials and multireference gra phical unitary group approach configuration interaction as implemented in t he COLUMBUS suite of programs. Excitation energies, symmetric stretch vibra tional frequencies, and angular momentum coupling properties are compared t o the extent possible with spectroscopic data from Cs2UO2Cl4 and CsUO2(NO3) (3).