Classical and quantum proton vibration in a nonharmonic strongly coupled system

Abstract

Articles you may be interested inClassical and quantum mechanical infrared echoes from resonantly coupled molecular vibrations

IR Spectrum of FHF– and FDF– Revisited Using a Spectral Method in Four Dimensions

“…For a triatomic XHX system (such as FHF – ) prolate spheroidal, hyperspherical, ,− Jacobi, ,− bond-angle, , and normal-mode coordinates have been suggested. Here, a similar formulation as in ref is employed, using Cartesian coordinates { x , y , z } for the H -atom and taking the F–F center of mass as the origin (Figure ). The F–F distance is denoted by R and the F–F-axis is assumed to be oriented along the X -axis.…”

“…The bifluoride ion (FHF – ) is the simplest representative of the hydrogen bihalides XHY – (X, Y = F, Cl, Br, or I), a family of compounds well characterized experimentally − as well as theoretically. − The ongoing interest in FHF – arises from the fact that it presents one of the strongest hydrogen bonds known. For the dissociation of the hydrogen bond toward F – –HF, energies ( D 0 ) of up to ca.…”