From angle-action to Cartesian coordinates: A key transformation for molecular dynamics

Details From angle-action to Cartesian coordinates: A key transformation for molecular dynamics From angle-action to Cartesian coordinates: A key transformation for molecular dynamics

2008-11-04

arxiv.org/abs/0811.0546v1

J. Chem. Phys. 130, 114103 (2009)

Physics

Chemical Physics

10 pages, 11 figures, submitted to J. Chem. Phys

Scientific paper

10.1063/1.3089602

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.

Affiliated with

Also associated with

No associations

Rating

From angle-action to Cartesian coordinates: A key transformation for molecular dynamics does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with From angle-action to Cartesian coordinates: A key transformation for molecular dynamics, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and From angle-action to Cartesian coordinates: A key transformation for molecular dynamics will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-184470