Atom-bond pairwise additive representation for intermolecular potential energy surfaces

被引：215

作者：

Pirani, F

Albertí, M

Castro, A

Teixidor, MM

Cappelletti, D ^{[1
]}

机构：

[1] INFM, Sez Perugia, Perugia, Italy

[2] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

[3] Univ Perugia, Dipartimento Ingn Civile & Ambientale, I-06125 Perugia, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 394卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.06.100

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 method has been developed to describe the force field of atomic species interacting with hydrocarbon molecules, either aliphatic or aromatic, of use for molecular dynamics simulations. The potential energy surfaces are represented by a simple analytical form written as a sum of atom-bond interaction contributions, for which a new potential model, [n(x),m], is proposed. The prototypical systems, methane and benzene, interacting with rare gases He, Ne, Ar, Kr and Xe, are analyzed as test cases. The method appears suitable for extensions to more complex systems, including modifications for treating ion-ion and ion-molecule interactions. (C) 2004 Elsevier B.V. All rights reserved.

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页码：37 / 44

页数：8

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