The electronic spectrum of the UO2 molecule

L Gagliardi; M C Heaven; Jesper Wisborg Krogh; Björn Roos

doi:10.1021/ja044940l

The electronic spectrum of the UO2 molecule

L Gagliardi, M C Heaven, Jesper Wisborg Krogh, Björn Roos

Computational Chemistry

Research output: Contribution to journal › Article › peer-review

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).

Original language	English
Pages (from-to)	86-91
Journal	Journal of the American Chemical Society
Volume	127
Issue number	1
DOIs	https://doi.org/10.1021/ja044940l
Publication status	Published - 2005

Bibliographical note

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)

Subject classification (UKÄ)

Theoretical Chemistry (including Computational Chemistry)

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10.1021/ja044940l

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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 = "L Gagliardi and Heaven, {M C} and Krogh, {Jesper Wisborg} and Bj{\"o}rn Roos",

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AU - Heaven, M C

AU - Krogh, Jesper Wisborg

AU - Roos, Björn

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PY - 2005

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N2 - 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).

AB - 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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The electronic spectrum of the UO2 molecule

Abstract

Bibliographical note

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