Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abds_v1_0.gz(23 Kbytes)|
|Manuscript Title: Local mode vibrations in tetrahedral molecules.|
|Authors: L. Halonen, M.S. Child|
|Program title: TETRA|
|Catalogue identifier: ABDS_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 51(1988)173|
|Programming language: Fortran.|
|Operating system: IBM VM/SP.|
|RAM: 217K words|
|Word size: 32|
|Keywords: Molecular, Vibrations.|
Nature of problem:
The purpose is to investigate the stretching vibrational energy level structure of XY4 tetrahedral molecules with a curvilinear internal coordinate Hamiltonian. The bending degrees of freedom are constrained to the equilibrium values.
The vibrational eigenvalues are obtained variationally using symmetrised Morse oscillator eigenfunctions as basis. Potential energy parameters can be optimised by the non-linear least squares method with experiment- ally observed energy levels as data.
The maximum total stretching quantum number vtot is 12.
There are three machine dependent constant defined in the hexadecimal form for the IBM 360/370 series in the main program.
Running times are of an order of a few minutes in the AS/8043 computer when a least squares calculation is performed with vtot = 9 for one isotopic species.
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