ON A CHOICE OF THE SEMIRIGID BENDER MODEL OF THE WATER MOLECULE
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Date
1982
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Publisher
Ohio State University
Abstract
To satisfy the Eckart-Sayvetz conditions and yield a minimum for the adiabatic potential in the space of vibrational coordinates for arbitrary values of the model parameter, the semirigid model of a molecule must be determined in a very particular fashion. Generally one can use a $so-called^{1)}$ intrinsic model in which nuclei move along the gradient of the adiabatic potential in the space of mass weighted Cartesian coordinates. The intrinsic model of the water molecule is calculated using different acts of force constants. Resulting models are compared with one another and with the minimum energy bender model suggested by Bunker and $Landsberg^{2)}$.
Description
$^{1}$G.A. Natanson, Molec. Phys., to be published. $^{2}$P.R. Bunker, B.M. Landsberg, J. Molec. Spectrosc., 67, 374, 1977.