ZhŭKè: a vibrationally-adiabatic impulsive dissociation model

doi:10.1016/0010-4655(96)00059-8

Computer Physics Communications

Volume 97, Issue 3, September 1996, Pages 345-356

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Abstract

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 ZhŭKè implements a new vibrationally-adiabatic impulsive dissociation model [K.F. Lim, in: IQEC '96 Technical Digest (Optical Soc. of America, 1996), paper WL117], 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. The “soft” impulsive dissociation model of Busch and Wilson (J. Chem. Phys. 56 (1972) 3626) is included for comparison. The FORTRAN 77 code has been tested on a DEC ALPHA 300 workstation computer, a Fujitsu VP supercomputer, and a Solbourne 5e computer (with 3 cpu's).

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Computer programs in physicsZhŭKè: a vibrationally-adiabatic impulsive dissociation model

Abstract

J. Comput. Phys.

Chem. Phys. Lett.

J. Chem. Phys.

Photodissociation Dynamics

Computer programs in physics
ZhŭKè: a vibrationally-adiabatic impulsive dissociation model