Anharmonic vibrational spectroscopy of the glycine-water complex: Calculations for ab initio, empirical, and hybrid quantum mechanics/molecular mechanics potentials

Intermolecular hydrogen bonding in glycine-water complex was studied on vibrational spectrum using Moller-Plesset perturbation theory, empirical and quantum and mechanical mechanics potentials calculations. Anharmonicity and couplings between vibrational normal modes were calculated using vibrational self-consistent field method. Vibrational frequencies and infrared intensities were affected by hydrogen bonding interactions.