A molecular dynamics study for the isomerization of Ar solvated (benzene)2-K+ heteroclusters

被引：15

作者：

Alberti, M.

Pacifici, L.

Lagana, A.

Aguilar, A.

机构：

[1] Univ Perugia, Dept Chem, I-06123 Perugia, Italy

[2] Univ Barcelona, Dept Quim Fis Parc Cient, CERQT, E-08028 Barcelona, Spain

[3] Univ Perugia, Dept Math & Comp Sci, I-06123 Perugia, Italy

来源：

CHEMICAL PHYSICS | 2006年 / 327卷 / 01期

关键词：

molecular dynamics; force fields; benzene clusters;

D O I：

10.1016/j.chemphys.2006.03.042

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 dynamical study of the (benzene)(2)-K+ heteroclusters solvated by Ar atoms has been performed using an analytical force field of the atom (ion)-bond type. An analysis of the relevant calculated structural and energetic properties of these systems is made to understand involved molecular processes. The key effect found in the calculations is the tieing up of the two rings to sandwich K+ and the weaking of this effect by solvation. (C) 2006 Elsevier B.V. All rights reserved.

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收藏

页码：105 / 111

页数：7

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