EROTVIB, a general program to calculate rotationally and / or vibrationally elastic and inelastic cross sections for electron (positron) scattering by spherical, symmetric and asymmetric top molecules

Published: 1 January 1984| Version 1 | DOI: 10.17632/s24hk7bhvh.1
Ashok Jain, D.G. Thompson


Title of program: EROTVIB Catalogue Id: AAJM_v1_0 Nature of problem This program calculates cross sections (total, differential and momentum transfer) for rotationally and/or vibrationally elastic and inelastic scattering of low energy electron (positron) impact by polyatomic molecules. It requires the body-fixed (BF) frame K-matrices for each symmetry (and at each geometry in case of vibrational excitation) as the input. For a polar molecule, the program has the provision to use the closure formula of Crawford and Dalgarno in order to obtain converged cross sec ... Versions of this program held in the CPC repository in Mendeley Data AAJM_v1_0; EROTVIB; 10.1016/0010-4655(84)90054-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics