Reduction of uranyl by hydrogen: an ab initio study

被引：70

作者：

Vallet, V

Schimmelpfennig, B

Maron, L

Teichteil, C

Leininger, T

Gropen, O

Grenthe, I

Wahlgren, U

机构：

[1] Univ Stockholm, Inst Phys, S-11385 Stockholm, Sweden

[2] Univ Toulouse 3, IRSAMC, Phys Quant Lab, F-31062 Toulouse, France

[3] CNRS, UMR 5626, F-31062 Toulouse, France

[4] Univ Tromso, Inst Math & Phys Sci, N-9037 Tromso, Norway

[5] Royal Inst Technol, Dept Chem Inorgan Chem, S-10044 Stockholm, Sweden

来源：

CHEMICAL PHYSICS | 1999年 / 244卷 / 2-3期

关键词：

D O I：

10.1016/S0301-0104(99)00112-3

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 present in this paper a systematic investigation of the accuracy of different theoretical approaches to uranyl reduction. All-electron and RECP results are compared at the SCF and different correlated levels, including density functional methods. The comparison is done for geometries and reaction energies. The influence of spin-orbit interaction on energies is also investigated. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：185 / 193

页数：9

共 30 条

[21] A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH [J].