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
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
Journal title :
Computational Materials Science
