QUANTUM CALCULATIONS OF TRANSPORT-PROPERTIES IN MOLECULAR GASES

Authors
GIANTURCO FA SERNA S STOROZHEV AV
Citation
Fa. Gianturco et al., QUANTUM CALCULATIONS OF TRANSPORT-PROPERTIES IN MOLECULAR GASES, Computer physics communications, 103(2-3), 1997, pp. 251-276
Citations number
34
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
103
Issue
2-3
Year of publication
1997
Pages
251 - 276
Database
ISI
SICI code
0010-4655(1997)103:2-3<251:QCOTIM>2.0.ZU;2-S
Abstract
A new program to calculate the various generalized cross sections whic h govern the transport and relaxation properties of binary atom-diatom (rigid rotor) gaseous mixtures is described in detail. It processes t he collision S-matrix calculated either in the exact close-coupling (C C) scheme or in the coupled-state (CS) approximation, as they are gene rated by the MOLSCAT code, to obtain the energy and temperature depend ent cross sections needed to evaluate the transport coefficients and t he relaxation times.