Combined quantum chemical statistical mechanical simulations of Mg2+, Ca2+ and Sr2+ in water

被引：31

作者：

Tofteberg, Terie ^{[1
]}

Ohrn, Anders ^{[1
]}

Karlstrom, Gunnar ^{[1
]}

机构：

[1] Lund Univ, Dept Theoret Chem, Ctr Chem, Lund, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 429卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2006.08.075

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 report results from a theoretical study on the solvation of the divalent cations of Mg, Ca and Sr in water at infinite dilution. The ions are treated at the Hartree-Fock level with an explicit solvent model. Electrostatics, polarization and exchange repulsion contribute to the Hamiltonian. The dominating coordination number for the ions increases from 6 for Mg through 7 for Ca to 8 for Sr. A broadening of the first peak in the radial distribution function is seen when going down the periodic system. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：436 / 439

页数：4

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