The electronic spectrum of the UO2 molecule

被引：95

作者：

Gagliardi, L

Heaven, MC

Krogh, JW

Roos, BO

机构：

[1] Dipartimento Chim Fis F Accascina, I-90128 Palermo, Italy

[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

[3] Lund Univ, Ctr Chem, Dept Theoret Chem, S-221000 Lund, Sweden

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 01期

关键词：

D O I：

10.1021/ja044940l

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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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页码：86 / 91

页数：6

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