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

共 34 条

[1] X-RAY-DIFFRACTION STUDIES OF AQUEOUS ALKALINE-EARTH CHLORIDE SOLUTIONS [J].

ALBRIGHT, JN .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (08) :3783-&

[2] Car-Parrinello molecular dynamics simulation of the hydrated calcium ion [J].

Bakó, I ;

Hutter, J ;

Pálinkás, G .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (21) :9838-9843

[3] REFINED MONTE-CARLO STUDY OF MG2+ AND CA2+ HYDRATION [J].

BERNALURUCHURTU, MI ;

ORTEGABLAKE, I .

JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (04) :1588-1598

[4] COORDINATION OF WATER TO MAGNESIUM CATIONS [J].

BOCK, CW ;

KAUFMAN, A ;

GLUSKER, JP .

INORGANIC CHEMISTRY, 1994, 33 (03) :419-427

[5] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[6] X-RAY-DIFFRACTION STUDY OF AQUEOUS SRCL2 SOLUTIONS [J].

CAMINITI, R ;

MUSINU, A ;

PASCHINA, G ;

PINNA, G .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1982, 15 (OCT) :482-487

[7] Polarizable ions in polarizable water: A molecular dynamics study [J].

Carignano, MA ;

Karlstrom, G ;

Linse, P .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (07) :1142-1147

[8] CALCIUM SIGNALING [J].

CLAPHAM, DE .

CELL, 1995, 80 (02) :259-268

[9] QUANTUM ELECTRODYNAMICAL CORRECTIONS TO FINE-STRUCTURE OF HELIUM [J].

DOUGLAS, M ;

KROLL, NM .

ANNALS OF PHYSICS, 1974, 82 (01) :89-155

[10] A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL POTENTIAL FOR MOLECULAR-DYNAMICS SIMULATIONS [J].

FIELD, MJ ;

BASH, PA ;

KARPLUS, M .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (06) :700-733

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