Title of article
Invariant energy partitions in chemical reactions and cluster dynamics simulations
Author/Authors
Aquilanti، نويسنده , , V. and Carmona Novillo، نويسنده , , E. and Garcia، نويسنده , , E. and Lombardi، نويسنده , , A. and Sevryuk، نويسنده , , M.B. and Yurtsever، نويسنده , , E.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
187
To page
191
Abstract
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 Ar13 and Ar38.
Keywords
Kinematic rotations , elementary reactions , Hyperspherical coordinates , Finite systems phase transitions , Lennard–Jones clusters
Journal title
Computational Materials Science
Serial Year
2006
Journal title
Computational Materials Science
Record number
1681337
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