METHOD FOR CALCULATING HIGH-ORDER RKR POTENTIAL
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Date
1983
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Publisher
Ohio State University
Abstract
The familiar quadrature form of the RKR inversion procedure for determining diatomic molecule potential energy curves from spectroscopic data is generalized using an iterative procedure which takes account of higher-order terms in the phase-integral (or JWKB) approximation on which this method is based. For little extra computational cost, the new method yields potential energy curves which are much more accurate than those obtained from the Familiar first-order procedure. The method will be described and tested on the ground state of $Li _{2}$.
Description
Author Institution: Guelph-waterloo Centre for Graduate work in Chemistry, University of Waterloo; Department of Chemistry, University of Culu