The electronic spectrum of the UO2 molecule
(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).
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/152800
- author
- Gagliardi, L ; Heaven, M C ; Krogh, Jesper Wisborg LU and Roos, Björn LU
- organization
- publishing date
- 2005
- 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
- 2023-01-05 03:09:57
@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}}, }