Quantum energy border in vibrational spectra of polynomial molecular potentials

Details Quantum energy border in vibrational spectra of polynomial molecular potentials Quantum energy border in vibrational spectra of polynomial molecular potentials

2003-11-04

arxiv.org/abs/physics/0311016v2

Molecular Physics, Vol.103, n. 5, (2005) 689-696

Physics

Chemical Physics

Revised version (improved discussion of tunneling, one fig and refs added) 9 pages, 7 figures. Submitted to J. Chem. Phys

Scientific paper

10.1080/00268970412331332114

Polynomial approximations around the global minimum of the adiabatic potential energy surface of several polyatomic molecules display an unphysical saddle point of comparatively small energy, leading to a region where the potential is negative and unbounded. This poses an energy upper limit for a reliable evaluation of the vibrational levels. We argue that the presence of such saddle points is general. The effect of tunneling through the saddle is explored by means of non-perturbative evaluations of vibrational spectra based on a tier by tier construction of the basis and an exact recursive equation for the resolvent.

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