ON THE EQUIVALENCE OF INTRAMOLECULAR POTENTIAL EXPANSIONS IN NORMAL AND VALENCE DISPLACEMENT COORDINATES
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Date
1985
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Ohio State University
Abstract
The pressent study presents a numerical test on the equivalence of potential expansions in normal and valence displacement coordinate space by calculating the lower vibrational states in a variational procedure. The calculations are performed for $H_{2}O$ and they indicate that a fourth order Taylor series expansion in valence coordinates is not well represented by an expansion in normal coordinates which is truncated at fourth order.
Description
Author Institution: Department of Chemistry, University of California; Department of Chemistry, University of California; Technical Chemistry Group, Chemistry Division, Argonne National Laboratory