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A fitting program for potential energy surfaces of bent triatomic molecules

✍ Scribed by D.J. Searles; E.I. von Nagy-Felsobuki

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 534 KB
Volume: 67
Category: Article
ISSN: 0010-4655
DOI: 10.1016/0010-4655(92)90057-6

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✦ Synopsis

A program has been developed in order to fit analytical power series expansions (Dunham, Simon-Parr-Finlan, Ogilvie and their exponential variants) and Padé approximants to discrete ab initio potential energy surfaces of non-linear triatomic molecules. The program employs standard least-squares fitting techniques using the singular decomposition method in order to dampen the higher-order coefficients (if deemed necessary) without significantly degrading the fit. The program makes full use of the symmetry of a triatomic molecule and so addresses the D 15, C2~and C5 cases.

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