摘要

Theoretical model is presented for the X-H(D) stretching vibrations in hydrogen-bonded systems. The model takes into account an adiabatic coupling between the high-frequency X-H(D) stretching and the low-frequency intermolecular X...Y stretching modes, linear and quadratic distortions of the potential energy for the low-frequency vibrations in the excited state of the X-H(D) stretching vibration, resonance interactions between hydrogen bonds, Fermi resonance between the X-H(D) stretching and the overtone of the X-H(D) bending vibrations, and mechanical and electrical anharmonicities. The effects of deuteration and temperature on spectra are successfully reproduced by the model. Comparison between experimental and theoretical spectra is presented for different hydrogen-bonded systems, including ices.Proton tunneling in tropolone is described by two-dimensional model potentials. The potentials have been fitted to quantum-mechanicaly calculated two-dimensional grid of energies, and used to analyze proton dynamics. The model PES well reproducesexperimentally observed promotion of the tunneling by the excitation of the planar modes and suppression by the excitation of the out-of-plane modes.

报告人简介

Professor Marek Janusz Wojcik obtained his PhD and habilitation from the Jagiellonian University. In 1996 he received the title of professor. In the years 1981-2017 he was the head of the Molecular Spectroscopy Laboratory. He completed research internships at the National Research Council of Canada, the University of Tokyo and the University of Chicago. He has been a visiting professor at many universities and institutes in Japan, USA, Canada, Sweden, Germany, France, Malaysia and South Africa.His important scientific contributions include quantum mechanical models of the spectra of hydrogen-bonded systems, theoretical modeling of vibrational spectra of water, aqueous ionic solutions and ices, theoretical studies of multidimensional proton tunneling and simulations of the spectra of hydrogen-bonded systems using molecular dynamics methods.He is the author of 159 scientific articles, editor of 3 international monographs and organizer of scientific conferences in Japan, Greece and the USA.He received the Knight's Cross of the Order of Polonia Restituta.