Low-energy unphysical saddle in polynomial molecular potentials

Alessio Del Monte; Nicola Manini; Luca G. Molinari; Gian Paolo Brivio

doi:10.1080/00268970412331332114

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Low-energy unphysical saddle in polynomial molecular potentials

Alessio Del Monte·Nicola Manini·Luca G. Molinari·Gian Paolo Brivio

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Abstract

Vibrational spectra of polyatomic molecules are often obtained from a polynomial expansion of the adiabatic potential around a minimum. For several molecules, we show that such an approximation displays an unphysical saddle point of comparatively small energy, leading to a region where the potential is negative and unbounded. This poses an upper limit for a reliable evaluation of vibrational levels. We argue that the presence of such saddle points is general.

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Alessio Del Monte, Nicola Manini, Luca G. Molinari, Gian Paolo Brivio. 2014-02-03. Low-energy unphysical saddle in polynomial molecular potentials. https://doi.org/10.1080/00268970412331332114

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