Transport and relaxation cross-sections for pure gases of linear molecules
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Abstract
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 i...
Title of program: TRAJECT
Catalogue Id: ADDE_v1_0
Nature of problem
To calculate thermally averaged generalized cross-sections of a pure gas of linear molecules.
Versions of this program held in the CPC repository in Mendeley Data
ADDE_v1_0; TRAJECT; 10.1016/0010-4655(96)00033-1
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2020-01-02
