Programs in Physics & Physical Chemistry
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|Manuscript Title: Program ZHUKE, a vibrationally-adiabatic impulsive dissociation model.|
|Authors: K.F. Lim|
|Program title: ZHUKE|
|Catalogue identifier: ADDP_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 97(1996)345|
|Programming language: Fortran.|
|Computer: DEC ALPHA 300.|
|Keywords: Molecular physics, Scattering, Photon, Photodissociation, Photochemical systems, Adiabatic-vibrationally Impulsive dissociation Model, Undetermined lagrangian Multipliers, Holonomic constraints.|
Nature of problem:
The final fragment energy distribution in fast photodissociation reactions is often close to an impulsive limit since there is little time for intramolecular vibrational relaxation to occur.
The computer program ZHUKE implements a new vibrationally-adiabatic impulsive dissociation model  in which holonomic constraints are used to decouple vibrations from the dissociation reaction coordinate. Final photofragment vibrational, translational and rotational energies and the associated angular momentum quantum numbers are calculated.
|||K.F. Lim, in: IQEC '96 Technical Digest (Optical Society of America, 1996), paper WL117.|
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