Which density functional should be used to study actinyl complexes?

被引：44

作者：

Austin, Jonathan P. ^{[1
]}

Burton, Neil A. ^{[1
]}

Hillier, Ian H. ^{[1
]}

Sundararajan, Mahesh ^{[1
]}

Vincent, Mark A. ^{[1
]}

机构：

[1] Univ Manchester, Sch Chem, Manchester M13 9PL, Lancs, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2009年 / 11卷 / 08期

关键词：

QUANTUM-CHEMICAL CALCULATIONS; EFFECTIVE CORE POTENTIALS; WATER-EXCHANGE; AQUO COMPLEXES; MECHANISM; NP;

D O I：

10.1039/b821577d

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：

The new M06 functional of Truhlar and co-workers is found to be competitive with high level ab initio methods in the study of the water exchange mechanism of the [UO2(OH2)(5)](2+) ion, and of the redox potentials of the aqua complexes of [AnO(2)](2+) ( An = U, Np and Pu).

引用

页码：1143 / 1145

页数：3

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