Uranium triatomic compounds XUY (X,Y = C,N,O): a combined multiconfigurational second-order perturbation and density functional study

被引：74

作者：

Gagliardi, L

Roos, BO

机构：

[1] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40136 Bologna, Italy

[2] Chem Ctr Lund, Dept Theoret Chem, S-22100 Lund, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 331卷 / 2-4期

关键词：

D O I：

10.1016/S0009-2614(00)01218-5

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：

Some uranium (U(VI) and U(V)) triatomic molecules and cations with the general formula XUY (X,Y = C,N,O) and a charge varying from O to +2 have been studied using multiconfigurational second-order perturbation theory (CASSCF/CASPT2) and Density Functional Theory (DFT). Geometry optimizations and infrared harmonic frequency calculations have been carried out and a comparison with available experimental data has been performed. This study shows that CASSCF/CASPT2 is capable of handling actinide systems, where multiconfiguratioanl and relativistic effects are essential. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：229 / 234

页数：6

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