Programs in Physics & Physical Chemistry
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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.|
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.
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 ).
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.
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