Monte Carlo simulations of Zn(II) in water including three-body effects

被引：60

作者：

Marini, GW ^{[1
]}

Texler, NR ^{[1
]}

Rode, BM ^{[1
]}

机构：

[1] UNIV INNSBRUCK, INST GEN ANORGAN & THEORET CHEM, A-6020 INNSBRUCK, AUSTRIA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 16期

关键词：

D O I：

10.1021/jp953375t

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：

In order to describe the zinc--water interaction correctly, a new ab initio potential was developed consisting of pair interaction terms as well as three-body contributions. Within this approach, it was possible to correct for the well-known failures of pair potentials in describing solvation phenomena of such ions. A first-shell coordination number of 6 in agreement with experimental data was obtained from Monte Carlo simulations of a single zinc(II) ion in water. The structure of the hydrated ion is discussed in terms of radial density functions and coordination number, energy, and angular distributions.

引用

页码：6808 / 6813

页数：6

共 40 条

[1]

Bockris J.O., 1970, Modern Electrochemistry, V1, DOI DOI 10.1007/978-1-4615-8600-5

[2] A MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF AN LICL.4H2O SOLUTION [J].

BOPP, P ;

OKADA, I ;

OHTAKI, H ;

HEINZINGER, K .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1985, 40 (02) :116-125

[3] A MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF WATER AROUND THE IONS LI+, NA+, K+, CA++, NI++ AND CL- [J].

BOUNDS, DG .

MOLECULAR PHYSICS, 1985, 54 (06) :1335-1355

[4] NON-ADDITIVITY IN WATER-ION-WATER INTERACTIONS [J].

CLEMENTI, E ;

KISTENMACHER, H ;

KOLOS, W ;

ROMANO, S .

THEORETICA CHIMICA ACTA, 1980, 55 (04) :257-266

[5] ABINITIO COPPER WATER INTERACTION POTENTIAL FOR THE SIMULATION OF AQUEOUS-SOLUTIONS [J].

CORDEIRO, MNDS ;

GOMES, JANF .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (06) :629-638

[6] SIMULATION OF WATER SOLUTIONS OF NI2+ AT INFINITE DILUTION [J].

CORDEIRO, MNDS ;

IGNACZAK, A ;

GOMES, JANF .

CHEMICAL PHYSICS, 1993, 176 (01) :97-108

[7] THE ROLE OF MANY-BODY INTERACTIONS IN THE STABILITY OF HYDRATED CU-2+ CLUSTERS [J].

CORDEIRO, MNDS ;

GOMES, JANF ;

GONZALEZLAFONT, A ;

LLUCH, JM ;

BERTRAN, J .

CHEMICAL PHYSICS, 1990, 141 (2-3) :379-392

[8] NONADDITIVITY OF ABINITIO PAIR POTENTIALS FOR MOLECULAR-DYNAMICS OF MULTIVALENT TRANSITION-METAL IONS IN WATER [J].

CURTISS, LA ;

HALLEY, JW ;

HAUTMAN, J ;

RAHMAN, A .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (04) :2319-2327

[9] X-RAY-DIFFRACTION STUDY OF AQUEOUS ZINC(II) NITRATE [J].

DAGNALL, SP ;

HAGUE, DN ;

TOWL, ADC .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1982, 78 :2161-2167

[10]

DAY MC, 1965, THEORETICAL INORGANI

← 1 2 3 4 →