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W2006807736 abstract "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 D3h, C2v and CS cases." @default.
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W2006807736 title "A fitting program for potential energy surfaces of bent triatomic molecules" @default.
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W2006807736 doi "https://doi.org/10.1016/0010-4655(92)90057-6" @default.
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