Electronic structure and spectra of plutonyl complexes and their hydrated forms:: PuO2CO3 and PuO2CO3•nH2O(n=1,2)

被引：16

作者：

Chaudhuri, D

Balasubramanian, K

机构：

[1] Lawrence Livermore Natl Lab, Inst Data Anal & Visualizat, Livermore, CA 94550 USA

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

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

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.09.141

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：

We have studied the electronic and spectroscopic properties of plutonyl carbonate complexes of the types PuO2CO3 and the hydrated forms, PuO2CO3 (.) nH(2)O (n = 1,2) using density functional, Moller-Plesset second order perturbation, and coupled cluster techniques. Our computed equilibrium geometries and vibrational spectra of these species agree quite well with the EXAFS and Raman data available on related complexes. We have obtained the electron density plots and molecular orbital plots. (C) 2004 Elsevier B.V. All rights reserved.

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页码：67 / 72

页数：6

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