ZHUKE: A vibrationally adiabatic impulsive dissociation model

Lim, Kieran 1996, ZHUKE: A vibrationally adiabatic impulsive dissociation model, Computer Physics Communications, vol. 97, no. 3, pp. 345-356, doi: 10.1016/0010-4655(96)00059-8.

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Title ZHUKE: A vibrationally adiabatic impulsive dissociation model
Author(s) Lim, KieranORCID iD for Lim, Kieran orcid.org/0000-0001-5355-8030
Journal name Computer Physics Communications
Volume number 97
Issue number 3
Start page 345
End page 356
Total pages 12
Publisher Elsevier
Publication date 1996
ISSN 0010-4655
Keyword(s) CPC program ADDP holonomic constraints photofragmentation energy distribution journal
Science & Technology
Physical Sciences
Computer Science, Interdisciplinary Applications
Physics, Mathematical
Computer Science
photochemical systems
vibrationally-adiabatic impulsive dissociation model
undetermined Lagrangian multipliers
holonomic constraints
Notes 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 [K.F. Lim, in: IQEC '96 Technical Digest (Optical Sec. 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). [References: 12]
Language eng
DOI 10.1016/0010-4655(96)00059-8
Field of Research 01 Mathematical Sciences
02 Physical Sciences
08 Information And Computing Sciences
Persistent URL http://hdl.handle.net/10536/DRO/DU:30076149

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