Invariant energy partitions in chemical reactions and cluster dynamics simulations

被引：25

作者：

Aquilanti, V

Novillo, EC

Garcia, E

Lombardi, A

Sevryuk, MB

Yurtsever, E

机构：

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

[2] Univ Basque Country, Fac Farm, Dept Quim Fis, Vitoria 01006, Spain

[3] Russian Acad Sci, Inst Energy Problems Chem Phys, Moscow 119334, Russia

[4] Koc Univ, Coll Arts & Sci, TR-34450 Istanbul, Turkey

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2006年 / 35卷 / 03期

关键词：

hyperspherical coordinates; kinematic rotations; Lennard-Jones clusters; finite systems phase transitions; elementary reactions;

D O I：

10.1016/j.commatsci.2004.11.008

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A separation of intra and intermolecular degrees of freedom, based on an invariant phase-space hyperangular momentum approach, is proposed as useful alternative to the usual roto-vibrational mode analysis. Two partitions (hyperspherical and projective) of the kinetic energy are here illustrated for simulations of chemical reactions and shown interesting to analyze caloric curves of clusters. Case studies are Ar-13 and Ar-38. (c) 2005 Elsevier B.V. All rights reserved.

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收藏

页码：187 / 191

页数：5

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