Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acxx_v1_0.gz(8 Kbytes)|
|Manuscript Title: Calculation of wave-function and collision matrix elements for one- electron diatomic molecules. See erratum Comp. Phys. Commun. 15(1978)443.|
|Authors: A. Salin|
|Program title: GRAVE|
|Catalogue identifier: ACXX_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 14(1978)121|
|Programming language: Fortran.|
|Computer: IRIS 80.|
|Operating system: SIRIS 8.|
|RAM: 12K words|
|Word size: 32|
|Keywords: Molecular integral, Collision, Diatomic, Molecular physics, One-electron, Ion-atom, Wave function, Bound state, Inelastic.|
Nature of problem:
Determination of the wave-functions for one-electron diatomic molecules by semi-analytic expansions. Results may be used by the program MEDOC to calculate collision matrix elements.
The problem is reduced to the solution of a system of linear equations.
The eigen-energies should be obtained beforehand (a very efficient program is available). Bound states only.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|