Transport and relaxation cross-sections for pure gases of linear molecules

Published: 1 January 1996| Version 1 | DOI: 10.17632/2xwp6wgfbc.1
E.L. Heck, A.S. Dickinson


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)



Physical Chemistry, Molecular Physics, Computational Physics