From angle-action to Cartesian coordinates: A key transformation for molecular dynamics
Chemical Physics
2009-03-25 v1 Atomic Physics
Abstract
The transformation from angle-action variables to Cartesian coordinates is a crucial step of the (semi) classical description of bimolecular collisions and photo-fragmentations. The basic reason is that dynamical conditions corresponding to experiments are ideally generated in angle-action variables whereas the classical equations of motion are ideally solved in Cartesian coordinates by standard numerical approaches. To our knowledge, the previous transformation is available in the literature only for triatomic systems. The goal of the present work is to derive it for polyatomic ones.
Cite
@article{arxiv.0811.0546,
title = {From angle-action to Cartesian coordinates: A key transformation for molecular dynamics},
author = {M. L. González-Martínez and L. Bonnet and P. Larrégaray and J. -C. Rayez and J. Rubayo-Soneira},
journal= {arXiv preprint arXiv:0811.0546},
year = {2009}
}
Comments
10 pages, 11 figures, submitted to J. Chem. Phys