Classical and mixed quantum mechanical/molecular mechanical simulation of hydrated manganous ion

被引:44
作者
Yagüe, JI
Mohammed, AM
Loeffler, H
Rode, BM [1 ]
机构
[1] Univ Innsbruck, Dept Theoret Chem, Inst Gen Inorgan & Theoret Chem, A-6020 Innsbruck, Austria
[2] Univ Addis Ababa, Dept Chem, Addis Ababa, Ethiopia
关键词
D O I
10.1021/jp010436g
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
An ab intio two-body analytical potential function was constructed to describe Mn(II)-water interactions. Classical Monte Carlo (MC) and molecular dynamics (MD) simulations have been performed to study the hydration structure of Mn(II). The study was extended to a combined QM/MM-MD level in order to investigate the influence of higher (n-body) terms. The structure of the hydrated ion is discussed in terms of radial distribution functions, coordination numbers, and angular distributions. The results of the QM/MM-MD simulations have been found to be much closer to the experimental values, proving that many-body effects play an important role in the description of the hydrated Mn(II) ion.
引用
收藏
页码:7646 / 7650
页数:5
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