Data di Pubblicazione:
2005
Citazione:
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.
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
ANHARMONIC-FORCE FIELD; INTRAMOLECULAR VIBRATIONAL-RELAXATION; DENSITY-FUNCTIONAL THEORY; POLYATOMIC-MOLECULES; BENZENE; STATE; CONSTANTS; RESONANCE; CONTINUUM; SURFACES
Elenco autori:
A. Del Monte, N. Manini, L.G. Molinari, G.P. Brivio
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