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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_0Distribution 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. | ||

Classification: 16.3. | ||

Nature of problem:The program presents a new method for computing the Franck-Condon factors and the R-centroids for a diatomic molecule. | ||

Solution method: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. | ||

Restrictions:Provided that the Born-Oppenheimer approximation is valid, there are no known restrictions. | ||

Unusual features:None | ||

Running time: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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