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Manuscript Title: Analytic vibration-rotational matrix elements for diatomic molecules.
Authors: J.P. Bouanich
Program title: ROTVIBMATEL
Catalogue identifier: ABBJ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 47(1987)259
Programming language: Fortran.
Computer: SPERRY 1100/91.
Operating system: SPERRY 0S1100 EXEC-8, LEVEL 39R2.
RAM: 436K words
Word size: 36
Keywords: Molecular physics, Vibration-rotation, Diatomic molecule, Matrix elements, Infrared, Raman, Transitions, Q P R O S-lines, Dunham potential-energy coefficients.
Classification: 16.3.

Nature of problem:
The vibrational-rotational matrix elements for infrared or Raman transitions vJ -> v'J' of diatomic molecules are calculated for powers of the reduced displacement X from parameters of the Dunham potential- energy function.

Solution method:
Explicit expressions for the vibro-rotational matrix elements <vJ|X**l|v'J'>, 0 <= l <= 7, have been used for all transitions vJ-> v'J' with 0 <= Delta v= v'-v <= 7. These expressions were obtained in in terms of Beta = J(J+1) and Beta' = J'(J'+1) polynomials containing powers of v, and of the expansion parameter Gamma, and including the potential-energy coefficients a1 to a6. Similar expressions for the vibrational matrix elements have been previously derived. (Comp. Phys. Commun. 39(1986)439 ).

Restrictions:
The length of the program is compensated by separation into eight subroutines that can be overlaid or executed in segments. The generated values lie generally within the range 10**0-10**-9.

Running time:
20 s.