AB INITIO DETERMINATION OF BAND STRUCTURES OF THE FAR INFRARED SPECTRUM OF METHYLAMINE
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Date
1997
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Ohio State University
Abstract
The potential energy surfaces and the kinetic parameters for the methyl torsion and amine wagging, and for the amine wagging and symmetric bending in methylamine electronic ground state are determined at the RHF/MP2 level with the 6-31G++ (3df, 3pd) basis set. The numerical results are fitted as a function of the vibrational angles to two conveniently symmetry adapted functional forms. The Schr\""{o}dinger equations for these two sets of motions are solved by expanding the solutions into a basis of products of trigonometric functions. From the energy levels, the vibrational functions and the electric dipole moment variations, the band locations and intensities are determined. The calculated spectra are compared with the available experimental data. It is found that whereas the torsional splitting and frequencies are reasonably well reproduced, the wagging frequencies appear to be sligthly too high. This disagreement is attributed to the interactions with the remaining small amplitude vibration modes.
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Author Institution: Instituto de Estructura de la Moteria, C. S. I. C.; Departamento de Qu\'{i}mica, UAM, Iziapalapa. Av Purisima y Michucan; Depurtmentoade Qu\'imica, Universidad de Brugos