Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] adde_v1_0.tar.gz(353 Kbytes) | ||
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Manuscript Title: Transport and relaxation cross-sections for pure gases of linear
molecules. | ||

Authors: E.L. Heck, A.S. Dickinson | ||

Program title: TRAJECT | ||

Catalogue identifier: ADDE_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 95(1996)190 | ||

Programming language: Fortran. | ||

Computer: IBM RS6000-355, IBM 380. | ||

Operating system: AIX 3.2.5, Sun OS 5.4, HP-UX A.09.01. | ||

RAM: 4M words | ||

Word size: 32 | ||

Peripherals: disc. | ||

Keywords: Thermophysical Properties, Rigid rotor, Classical trajectory, Generalized cross Sections, Thermal average, Molecular physics, Scattering, Elastic. | ||

Classification: 16.7. | ||

Nature of problem:To calculate thermally averaged generalized cross-sections of a pure gas of linear molecules. | ||

Solution method:The program calculates thermally averaged generalized cross-sections of a pure gas of molecules which can be treated as rigid rotors. The 10- dimensional integration required is performed in two stages: (i) the total energy integration using a Chebyshev interpolation scheme and an automatic integrator based on the Clenshaw-Curtis formula; (ii) the remaining 9-dimensional integration is approximated by a Monte Carlo sum over N classical trajectories. Each trajectory is calculated by numerical integration of Hamilton's equations in the radial momentum and distance and the action-angle variables of a two rigid rotor system, exploiting conservation of total angular momentum. | ||

Unusual features:Packages required: NAG; PVM3 | ||

Running time:On IBM RS6000-355. TRJSEQ - 281 sec, XSECTP - 8 sec, ERGY - <1 sec. The run times depend on the number of trajectories, the mix of total energies relative to the well depth of the potential and the number of generalized cross- sections. Besides these scaleable dependencies, the run time of the trajectory program depends on the complexity of the generalized forces. |

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