Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abbe_v1_0.gz(12 Kbytes)|
|Manuscript Title: F.F.C.: A program for calculating Franck-Condon factors and R- centroids for transitions between the vibrational-rotational levels of two electronic states of a diatomic molecule.|
|Authors: M. Dagher, H. Kobeissi|
|Program title: F.F.C.|
|Catalogue identifier: ABBE_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 47(1987)305|
|Programming language: Fortran.|
|Computer: IBM 3090.|
|Operating system: VM/SP HPO.|
|RAM: 70K words|
|Word size: 64|
|Peripherals: magnetic tape.|
|Keywords: Molecular physics, Diatomic molecule, Vibration-rotation, Franck-condon factors, R-centroids, Function wave, Overlap integral, Franck-condon integral, Canonical method, Analytic expression, Electronic states, Coupling coefficients, Normalization integral.|
Nature of problem:
The program presents a new method for computing the Franck-Condon factors and the R-centroids for a diatomic molecule.
The canonical function method is used to calculate the wave function for each interval (rm, rm+1) of the axis r, in the form of a uniformly and absolutely convergent series. The computation of the Franck-Condon factor is then reduced so that of the "Franck-Condon integral" which can be also written in the form of a uniformly and absolutely convergent series in (rm, rm+1). The coefficients of this series are called "coupling constants" and depend uniquely on the eigenvalues E**a and E**b of the considered transition and of the potentials U**a and U**b.
Provided that the Born-Oppenheimer approximation is valid, there are no known restrictions.
Dependant upon the number of transitions to be calculated. 73 seconds for the first test run, 3 s for the second and 43 s for the third.
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