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The electronic spectrum of the UO2 molecule

Gagliardi, L ; Heaven, M C ; Krogh, Jesper Wisborg LU and Roos, Björn LU (2005) In Journal of the American Chemical Society 127(1). p.86-91
Abstract
The electronic spectrum of the UO2 Molecule has been determined using multiconfigurational wave functions together with the inclusion spin-orbit coupling. The molecule has been found to have a (5fphi)(7s), (3)Phi(2u), ground state. The lowest state of gerade symmetry, H-3(4g), corresponding to the electronic configuration (5f)(2) was found 3330 cm(-1) above the ground state. The computed energy levels and oscillator strengths were used for the assignment of the experimental spectrum in the energy range 17000-19000 and 27000-32000 cm(-1).
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author
; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of the American Chemical Society
volume
127
issue
1
pages
86 - 91
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000226240900038
  • pmid:15631457
  • scopus:12144271006
  • pmid:15631457
ISSN
1520-5126
DOI
10.1021/ja044940l
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
07b7c0fb-c291-4475-ad5d-e2c99fdb3818 (old id 152800)
date added to LUP
2016-04-01 16:51:38
date last changed
2020-11-03 05:05:06
@article{07b7c0fb-c291-4475-ad5d-e2c99fdb3818,
  abstract     = {The electronic spectrum of the UO2 Molecule has been determined using multiconfigurational wave functions together with the inclusion spin-orbit coupling. The molecule has been found to have a (5fphi)(7s), (3)Phi(2u), ground state. The lowest state of gerade symmetry, H-3(4g), corresponding to the electronic configuration (5f)(2) was found 3330 cm(-1) above the ground state. The computed energy levels and oscillator strengths were used for the assignment of the experimental spectrum in the energy range 17000-19000 and 27000-32000 cm(-1).},
  author       = {Gagliardi, L and Heaven, M C and Krogh, Jesper Wisborg and Roos, Björn},
  issn         = {1520-5126},
  language     = {eng},
  number       = {1},
  pages        = {86--91},
  publisher    = {The American Chemical Society (ACS)},
  series       = {Journal of the American Chemical Society},
  title        = {The electronic spectrum of the UO2 molecule},
  url          = {http://dx.doi.org/10.1021/ja044940l},
  doi          = {10.1021/ja044940l},
  volume       = {127},
  year         = {2005},
}