CALCULATION OF THE TUNNELLING SPLITTING IN SEVERAL ROTATIONAL STATES FOR $(HF)_{2}$
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Date
1988
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Ohio State University
Abstract
Kofranek, Lischka and Karpfen have done extensive ab initio calculations on $(HF)_{2}.{^{1}}$ Their ab initio points have been fitted to an analytic form. Using this potential energy function tunnelling splittings have been calculated by using a reaction path model. The reaction path, the steepest descent path in mass-weighted Cartesian coordinates, has been found. If $(HF)_{2}$ is approximated as a symmetric top $(k-0.998 for (HF)_{2})$, it is particularly easy to calculate rotational-vibrational energy levels if the reaction coordinate is used as the large amplitude motion coordinate, because the effective moment of inertia tensor takes a very simple form.
Description
$^{1}$ M. Kofranek, H. Lischka and A. Karpfen, Chem. Phys., submitted for publication.
Author Institution: Herzberg Institute of Astrophysics, National Research Council of Canada
Author Institution: Herzberg Institute of Astrophysics, National Research Council of Canada