Quantum calculations of transport properties in molecular gases

Published: 1 July 1997| Version 1 | DOI: 10.17632/d98s4x8xn5.1
F.A. Gianturco, S. Serna, A.V. Storozhev


Abstract A new program to calculate the various generalized cross sections which govern the transport and relaxation properties of binary atom-diatom (rigid rotor) gaseous mixtures is described in detail. It processes the collisionS-matrix calculated either in theexact close-coupling (CC) scheme or in the coupled-state (CS) approximation, as they are generated by themolscat code, to obtain the energy and temperature dependent cross sections needed to evaluate the transport coefficients and the relaxat... Title of program: SBECROSS Catalogue Id: ADFB_v1_0 Nature of problem The generalized cross sections involved in the calculation of transport properties are obtained for atom-diatom gaseous mixtures within the range of applicability of the WCUB theory. Versions of this program held in the CPC repository in Mendeley Data ADFB_v1_0; SBECROSS; 10.1016/S0010-4655(96)00150-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics, Fluid Dynamics, Gas