A comparative theoretical study of bonding in UO2++, UO2+, UO2, UO2-, OUCO, O2U(CO)2 and UO2CO3

被引：64

作者：

Majumdar, D

Balasubramanian, K

Nitsche, H

机构：

[1] Univ Calif Davis, Davis Coll Engn, Dept Appl Sci, Livermore, CA 94550 USA

[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[3] Lawrence Berkeley Lab, Glenn T Seaborg Ctr, Berkeley, CA 94720 USA

[4] Lawrence Livermore Natl Lab, Chem & Mat Sci Directorate, Livermore, CA 94550 USA

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 361卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00899-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Extensive ab initio calculations have been carried out to study the structure and bonding characteristics of UO2++,UO2,UO2+,UO2-,OUCO,O2U(CO)(2), and UO2CO3 using various methods including complete active space multiconfiguration self consistent filed (CASMCSCF) and multireference singles plus doubles configuration (MRSDCI) techniques. The calculated vibrational frequencies of these species are compared with the matrix spectra of Andrews and coworkers. The nature of bonding in these species is discussed. (C) 2002 Published by Elsevier Science B.V.

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页码：143 / 151

页数：9

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