Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aecd_v1_0.tar.gz(4727 Kbytes)
Manuscript Title: Real Wavepacket Code for ABC + D → AB + CD Reactive Scattering
Authors: Jordi Mayneris, Miguel González, Stephen K. Gray
Program title: ABC + D RWP Code
Catalogue identifier: AECD_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 179(2008)741
Programming language: Fortran 77.
Computer: Tested on Intel Xeon 2.8GHz; AMD Opteron 244 1.8GHz. Should run on any architecture providing a Fortran 77 compiler.
Operating system: Linux.
RAM: Problem dependent
Keywords: ABC + D reactions, time-dependent quantum mechanics, wavepackets, reactive scattering, reaction dynamics, helicity decoupling approximation, centrifugal sudden approximation, reaction probabilities, reaction cross sections.
PACS: 02.70.-c, 03.65.-w, 34.50.Lf.
Classification: 16.8, 16.12.

Nature of problem:
Determination of dynamic properties (reaction probabilities and cross sections) for ABC + D → AB + CD four-atom reactions

Solution method:
Propagation of the real part of a wavepacket under the action of a modified Hamiltonian on a grid using several techniques such as dispersion fitted finite difference and potential optimized DVR

Restrictions:
Use of the helicity decoupling or centrifugal sudden approximation, which neglects the Coriolis coupling terms

Running time:
Hours to days, depending on the problem under study and computational resources. The test example takes between 15 and 30 hours depending on the environment used. The example is made up of several programs and can therefore be split into shorter time periods.