The bandshape of hydrogen bond vibrations in liquids is studied theoretically, taking into
account the anharmonic coupling between the high-frequency stretching vibration, X− H→ …

A general quantum theoretical approach of the ν X–H IR line shape of cyclic dimers of
weakly H-bonded species in the gas phase is proposed. In this model, the adiabatic …

A model of phase transitions in double-well Morse potential is developed. Application of this
model to the hydrogen bond is based on ab initio electron density calculations, which …

The paper presents extension of a quantum non-adiabatic treatment of H-bonds in which
effects of anharmonicities of the high frequency XH→⋯ Y and the low frequency X← H⋯ Y→ …

We present a simulation of the OH stretching band in the gas-phase IR spectra of strongly
hydrogen-bonded dimers of phosphinic acid and their deuterated analogs [(R2POOH (D) …

The IR spectral density (SD) of the high frequency stretching mode of H-bonded complexes
involving both the intrinsic anharmonicity of the fast and slow mode, together with direct and …

We extend a quantum nonadiabatic treatment of damped H-bonds involving combined
effects of anharmonicities of both the fast and the slow modes, Fermi resonances and …

The paper presents extension of a quantum non-adiabatic treatment of H-bonds involving
intrinsic anharmonicity of the fast mode [Rekik et al. Chem. Phys. 273 (2001) 11] by …

To consistently determine the anomalous characteristics of phthalic acid crystal (PAC)
derivatives, we performed quantum dynamics simulations of the infrared spectral density of …

The infrared spectra of phosphinic acid R2POOH dimers (R= CH3, CH2Cl, C6H5) have
been studied in CCl4 and CH2Cl2 solutions (T= 300K). The infrared spectra of deuterated …