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.
Low-energy unphysical saddle in polynomial molecular potentials / A. Del Monte, N. Manini, L.G. Molinari, G.P. Brivio. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - 103:5(2005), pp. 689-696.
Low-energy unphysical saddle in polynomial molecular potentials
N. ManiniSecondo
;L.G. MolinariPenultimo
;
2005
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.Pubblicazioni consigliate
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