CALCULATION OF HIGH RESOLUTION SPECTRA OF $H_{2}O$ BY MEANS OF PARTICLES-ON-A-SPHERE MODEL
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Date
1987
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Publisher
Ohio State University
Abstract
The adiabatic separation of high-frequency stretching modes from bending and rotational motions in $H_{2}O$ leads naturally to the particles-on-a-sphere $model.^{1}$ Compared with the previous calculations, this model has been extended to include the interaction of stretching modes. In addition, an algorithm for the evaluation of intensities using an electric dipole moment $function ^{2}$ measured in the bisector frame has been developed. A new potential, suitable for representing both the region around the equlibrium point and regions of much longer O-H distances and other bond angles, has been generated from available potentials and is used to generate energy levels and eigenfunctions for rotation-vibration state over a wide range of energy.
Description
$^{1}$ G.A. Natanson, G.S. Ezra, G. Delgado-Barrio, R.S. Berry, (a) J. Chem. Phys., 81,3400 (1984); (b) J. Chem. Phys., 84, 2035 (1986). $^{2}$ B.J. Rosenberg, W.C. Ermler, I. Shavitt, J. Chem. Phys., 65, 4072 (1976).
Author Institution: Department of Chemistry, The University of Chicago; Institute de Estructura de la Materia, C.S.I.C., Serrano; Department of Chemistry, Northwestern University
Author Institution: Department of Chemistry, The University of Chicago; Institute de Estructura de la Materia, C.S.I.C., Serrano; Department of Chemistry, Northwestern University