METHYLAMINE TORSIONAL-WAGGING FIR SPECTRUM HNH BENDING ANGLE DENPENDENCE.
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Date
1996
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Ohio State University
Abstract
The methylamine potential energy function for the torsion and wagging vibration motions depend upon the HNH bendijng angle of the amine groun (1). By using the RHF/MP2 approximation and a 6-31G++(3df, 3pd) basis set the energy potential surface and the kinetic parameters are calculated by considring the HNH angle a constant and considering it as a variable. With the former results the expremental inveraion barrier (2) reported in the literature can be properly reproduced. With a suitable symmetry adupted potential funtion the torssonal-wagging energy levels are calculated and compared with available experimetantal dats (3). The former work introduces the NHN bending angle as a third variable in the torisional-wagging FIR spectrum and is an initial step in considering the methylamine as a three dimensional non-rigid molecule.
Description
1) Ab-initio determination of the torsional and wagging FIR spectrum of methylamine. Y. G. Smeyers, M. Villa and M. L. Senent. 2) M. Kreglewski and F. Winther, J. Mol Spectrosc., 156, 261 (1992). 3) M. Kreglewski, in Structure and Conformations of Non-Rigid Molecules, (Eds. J. Laane et al), NATO-ASI S., Kluwer Ac., Dordrecht, 1993, pp. 29-43.
Author Institution: Instituto de Estructura de la Materia, C.S.I.C., Madrid, Spain; Department de Quimica, U. A. M-I.Av La Purisia y Mechoacan, CP 09340, Mexico D.F., Mexico
Author Institution: Instituto de Estructura de la Materia, C.S.I.C., Madrid, Spain; Department de Quimica, U. A. M-I.Av La Purisia y Mechoacan, CP 09340, Mexico D.F., Mexico