Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1564243 | Computational Materials Science | 2006 | 5 Pages |
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.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
V. Aquilanti, E. Carmona Novillo, E. Garcia, A. Lombardi, M.B. Sevryuk, E. Yurtsever,