Local mode vibrations in tetrahedral molecules

Published: 1 January 1988| Version 1 | DOI: 10.17632/gxhpg995ff.1
Contributors:
L. Halonen,
M.S. Child

Description

Abstract A simple model based on coupled Morse oscillators in the curvilinear internal coordinate space is used to interpret the stretching vibrational spectra of silane and germane. The eigenvalues are obtained variationally using a symmetrical anharmonic bond oscillator basis. Potential energy parameters are optimised by the least squares method. A good agreement between calculated and experimental vibrational term values is obtained. A bond dipole moment model is used to calculate infrared adsorpti... Title of program: TETRA Catalogue Id: ABDS_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data ABDS_v1_0; TETRA; 10.1016/0010-4655(88)90070-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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Physical Chemistry, Molecular Physics, Computational Physics

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