Low-energy unphysical saddle in polynomial molecular potentials

Authors: Del Monte Alessio; Manini Nicola; Guido Molinari Luca; Paolo Brivio Gian

Source: Molecular Physics, Volume 103, Number 5, March 10, 2005 , pp. 689-696(8)

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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.

Document Type: Research article

DOI: http://dx.doi.org/10.1080/00268970412331332114

Affiliations: 1: INFM Unità di Milano-Bicocca Milano Italy

Publication date: 2005-03-01

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