Hydrogen bonds and proton transfer in ferroelectrics and related materials (Molecular chains, proteins, DNA): ab initio Gaussian-98 calculations and soliton models

摘要

Hydrogen bonds and proton transfer play an important key role in hydrogen-bonded ferroelectrics phase transitions, in protein folding and conformation changes in DNA, and in the biomembrane's ion channels. In this presentation we analyze the possible mechanisms of proton subsystem's influence on the phase or conformation transition. Two main approaches are considered: 1) continuum condensed matter physics description-soliton models; 2) quantum-chemical ab initio calculations on the basis of Gaussian98 software. The main results of both representations are that at the first step of transition the protons cascade are arising with agreements of experimental observations. We discuss new possible quantum mechanism of this proton cascade and new effects in proton transfer in ferroelectrics and related systems.