Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: DIRIGE: a program for calculating eigenvalues and initial values of
log derivative eigenfunctions for a diatomic molecule. | ||

Authors: M. Dagher, H. Kobeissi | ||

Program title: DIRIGE | ||

Catalogue identifier: AATT_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 46(1987)445 | ||

Programming language: Fortran. | ||

Computer: IBM3090. | ||

Operating system: VM/SP HPO. | ||

RAM: 80K words | ||

Word size: 64 | ||

Peripherals: disc. | ||

Keywords: Molecular physics, Structure, Diatomic molecule, Born oppenheimer, Approximation, Rotation vibration, R-k-r potential, Theoretical potential, Canonical functions, Eigen-value equation, Eigenvalue, Log derivative, Eigenfunction. | ||

Classification: 16.1. | ||

Nature of problem:The program presents a new treatment of the vibration-rotation eigenvalue problem for a diatomic molecule. | ||

Solution method:For any given potential, this method makes use of the canonical functions to derive an eigenvalue equation independent of the wave- function. The resolution of this equation is reduced to that of a simple and classical numerical problem. | ||

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

Unusual features:None. | ||

Running time:Dependent upon the number of levels to be calculated. 81 seconds for the test run. |

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