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Manuscript Title: I. Program for calculating degenerate Raman bands of symmetric tops with an adaptation for infrared bands.
Authors: F.N. Masri, I.R. Williams
Program title: VIBROT I
Catalogue identifier: AAGC_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 1(1970)349
Programming language: Algol.
Computer: IBM 360/65.
Operating system: MVT-V18/HASP-II.
RAM: 7K words
Word size: 32
Keywords: Molecular physics, Molecule, Raman, Symmetric tops, Coriolis Coupling, Absorption, Vibration.
Classification: 16.3.

Revision history:
Type Tit le Reference
adaptation 0001 ADAPT VIBROT I FOR INFRARED See below

Nature of problem:
The program VIBROT I calculates the degenerate vibration-rotation bands of symmetric top molecules in the gas-phase infrared or Raman spectrum. Where only the band envelope is resolved, the program may be used to estimate band constants, such as the Coriolis constant zeta, by a trial method using comparisons of observed and calculated spectra. where the rotational fine structure is partially resolved, such a program may be necessary to assign features in the band and to determine accurate values of the band constants.

Solution method:
The modular structure of the program enables the use of alternative convolution procedures and the extension of the energy level calculation to higher order terms by a small modification of the appropriate procedures. The program has also been translated into FORTRAN IV.

Restrictions:
Bands involved in resonances, where a perturbation calculation is required, may not be calculated with the program.

Running time:
The test case requires 1 minute 30 seconds to compile and run on the IBM 360/65 computer at the University of Tennessee.

ADAPTATION SUMMARY
Manuscript Title: I. Program for calculating degenerate Raman bands of symmetric tops with an adaptation for infrared bands.
Authors: F.N. Masri, I.R. Williams
Program title: 0001 ADAPT VIBROT I FOR INFRARED
Catalogue identifier: AAGC_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 1(1970)350
Programming language: Algol.
Classification: 16.3.

Nature of problem:
A direct interchange of a section of the inner block of the program allows the calculation of infrared bands in place of Raman bands.

Running time:
The test case requires 30 seconds to compile and run on the IBM 360/65