Structure and dynamics of Ni2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study

被引：8
作者：
Saleh, Muhammad [1 ]
Hofer, Thomas S. [1 ]
机构：
[1] Univ Innsbruck, Inst Gen Inorgan & Theoret Chem, Theoret Chem Div, Innrain 80-82, A-6020 Innsbruck, Austria
来源：
CHEMICAL PHYSICS LETTERS | 2016年 / 661卷
关键词：
AQUEOUS-SOLUTION; CONFORMATIONAL FLEXIBILITY; NICKEL(II) COMPLEXES; HYDRATION STRUCTURE; SIMULATION; ION; ELECTROLYSIS; PROGRAM;
D O I：
10.1016/j.cplett.2016.09.002
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 investigation of structural and dynamical properties of Ni2+ in liquid ammonia has been carried out via Quantum Mechanical Charge Field Molecular Dynamics. By extending the quantum mechanical region to include first and second solvation shell, a more realistic representation of the system was achieved yielding improved results on present computational facilities. The structural results obtained from the 16 ps trajectory agree well with experimental investigations for various nitrogen-containing Ni2+ systems. Detailed analysis of mean residence time and vibrational properties highlights a rather flexible structure of the first and second shells compared to Ni2+ in aqueous solution. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：274 / 278
页数：5
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