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Manuscript Title: Analytic vibrational matrix elements for diatomic molecules. | ||

Authors: J.P. Bouanich, J.F. Ogilvie, R.H. Tipping | ||

Program title: VIBMATEL | ||

Catalogue identifier: AAFQ_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 39(1986)439 | ||

Programming language: Fortran. | ||

Computer: SPERRY 1100/91. | ||

Operating system: SPERRY OS1100 EXEC-8, LEVEL 39R2. | ||

RAM: 169K words | ||

Word size: 36 | ||

Keywords: Molecular physics, Diatomic, Vibrational, Matrix elements, Expectation values, Dunham potential Energy function, Rotational dependence. | ||

Classification: 16.3. | ||

Nature of problem:The vibrational matrix elements and expectation values for a diatomic molecule, including the rotational dependence, are calculated for powers of the reduced displacement in terms of the parameters of the Dunham potential-energy function. | ||

Solution method:Explicit expressions for the matrix elements in terms of the vibrational quantum numbers v and v', or Delta v, are given for x**l, 0 < l < 8 or 7 respectively, in two different groups: in one group, 0 < v < v' < 7 and 0 < l < 8, up to the eighth order in the potential-energy function; in the other group, 0 < Delta v = v' < 7 and 0 < l < 7, up to the sixth order in the potential-energy function. | ||

Restrictions:None. | ||

Running time:1.3 s. |

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