Programs in Physics & Physical Chemistry
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|Manuscript Title: ROTIONS: a program for the calculation of rotational excitation cross sections in electron-molecular ion collisions.|
|Authors: I. Rabadan, J. Tennyson|
|Program title: ROTIONS|
|Catalogue identifier: ADJA_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 114(1998)129|
|Programming language: Fortran.|
|Computer: Digital 8400 (Columbus).|
|Operating system: Unix (OSF 1/ UNICOS 8/ AIX 4).|
|RAM: 3M words|
|Keywords: Molecular physics, Scattering, Molecule, Rotational excitations, Cross section, Coulomb-born, Approximation, Electron impact.|
Nature of problem:
ROTIONS calculates rotational cross sections from body-frame T-martices and Coulomb-Born (CB) approximation for electron-molecular ion collisions.
The body-frame T-matrices are frame transformed into the lab-frame, and the corresponding cross sections obtained. At the same energies, the CB approximation is used to obtain both total and partial rotational cross sections. The low-l partial-wave contribution to the total CB cross section is substituted by the T-matrix cross section .
ROTIONS is restricted to the study of linear targets. The CB approximation is only applicable when the target is charged.
ROTIONS uses the NAG routine D01AKF  (not included) to perform a numerical integration.
The only part of the program that takes significant time is the calculation of CB cross sections for quadrupole transitions. It can be up to 0.5 s per energy on Columbus.
|||I. Rabadan, B.K. Sarpal and J. Tennyson, J. Phys. B: At. Mol. Opt. Phys. 31 (1998) 2077.|
|||A.R. Barnett, Comp. Phys. Commun. 27 (1982) 147.|
|||NAG Fortran Library, The Numerical Algorithms Group Ltd. (Oxford: UK) (1996).|
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