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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_0
Distribution 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.


Running time:
1.3 s.