Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acfu_v1_0.gz(5 Kbytes)|
|Manuscript Title: Rate constants and cross sections for vibrational transitions in atom- diatom and diatom-diatom collisions.|
|Authors: G.D. Billing|
|Program title: ADIAV|
|Catalogue identifier: ACFU_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 32(1984)45|
|Programming language: Fortran.|
|Computer: UNIVAC 1110/82.|
|Operating system: EXEC 8.|
|RAM: 33K words|
|Word size: 36|
|Keywords: Molecular physics, Scattering, Rotational energy Transfer, Atom-diatom collisions, V-t/r rateconstants, Elastic.|
Nature of problem:
Translational and rotational degrees of freedom are treated by classical mechanics whereas the vibrational motion of the diatom is quantized.
A set of coupled first order differential equations are integrated by a standard Hamming predictor corrector method and Monte Carlo averaging is performed over initial variables.
The program uses two subroutines which must be supplied by the system library. Furthermore one user supplied subroutine is called (see long write up).
From a few seconds to a few minutes per trajectory.
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