Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acfv_v1_0.gz(11 Kbytes)|
|Manuscript Title: Rate constants and cross sections for vibrational transitions in atom- diatom and diatom-diatom collisions.|
|Authors: G.D. Billing|
|Program title: DIDIAV|
|Catalogue identifier: ACFV_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 32(1984)45|
|Programming language: Fortran.|
|Computer: UNIVAC 1100/82.|
|Operating system: EXEC 8.|
|RAM: 19K words|
|Word size: 36|
|Keywords: Molecular physics, Scattering, Rotational energy Transfer, Diatom-diatom collisions, V-v and v-t/r Rateconstants, Elastic.|
Nature of problem:
The two vibrators are quantized and an energy corrected harmonic oscillator approach is used. Classical trajectories are used for the translational and rotational motion of both molecules.
A Runge Kutta integration subroutine without automatic steplength control is supplied. This routine may, however, be substituted by system supplied routines without major difficulty.
The program uses a system supplied random number generator a user supplied function and a user supplied subroutine (see long write-up).
From a few seconds to several minutes per trajectory.
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