A QM/MM simulation method applied to the solution of Li+ in liquid ammonia

被引:170
作者
Kerdcharoen, T [1 ]
Liedl, KR [1 ]
Rode, BM [1 ]
机构
[1] UNIV INNSBRUCK, INST GEN INORGAN & THEORET CHEM, DEPT THEORET CHEM, A-6020 INNSBRUCK, AUSTRIA
关键词
D O I
10.1016/0301-0104(96)00152-8
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
A molecular dynamics simulation method based on combined quantum mechanical and classical potentials is proposed. This method computes the interactions between particles in a focus region, we call it ''Hot Spot'', at quantum chemical level within an affordable computational effort. Application to solution chemistry was examined by simulating Lif solvation in liquid ammonia. The new method yields a coordination number of 4 in contrast to 6 obtained from pair-potential simulation. Dynamical properties were found in agreement with the structural change of the solvation shell. The semi-empirical MNDO method was also tested within this approach, but proved inappropriate for the treatment of electrolyte solutions.
引用
收藏
页码:313 / 323
页数:11
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