Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aage_v1_0.gz(3 Kbytes)
Manuscript Title: II. Program for calculating triply degenerate Raman bands of spherical tops with an adaptation for infrared bands.
Authors: F.N. Masri, I.R. Williams
Program title: VIBROT II
Catalogue identifier: AAGE_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 2(1971)87
Programming language: Algol.
Computer: IBM 360/65.
Operating system: MVT-V18/HASP-II.
RAM: 6K words
Word size: 32
Keywords: Molecular physics, Raman, Coriolis coupling, Spherical tops, Vibration.
Classification: 16.3.

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

Nature of problem:
The program VIBROT II calculates the triply degenerate vibration- rotation bands of spherical top molecules in the gas-phase infrared or Raman spectrum. It is thus the analogue of the program VIBROT I (CPC 1 (1970) 349) for symmetric top molecules and will be useful for band analysis in spherical tops in a corresponding way to VIBROT I for symmetric tops.

Restrictions:
Bands involved in accidental resonances and requiring a perturbation calculation may not be calculated with the program.

Running time:
The test case requires 3 min 30 s to compile and run on the IBM 360/65 computer at the University of Tennessee.

ADAPTATION SUMMARY
Manuscript Title: II. Program for calculating triply degenerate Raman bands of spherical tops with an adaptation for infrared bands.
Authors: F.N. Masri, I.R. Williams
Program title: 0001ADAPT VIBROT II FOR INFRARED
Catalogue identifier: AAGE_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 2(1971)88
Programming language: Algol.
Classification: 16.3.

Nature of problem:
A direct interchange of a section of the inner block of the program.