26.04.2018 o godz. 12:30 w sali audytoryjnej COK dr Alston Misquitta (Queen Mary, University of London) wygłosi wykład pt. "Modeling the dispersion energy in SAPT: non-additivity, charge-flow and anomalous dispersion effects".
Streszczenie: The dispersion energy is a fundamental and important component of the interaction between two neutral molecules, or indeed molecules on surfaces, or surfaces with surfaces. It is this attraction that is one of the main driving force that causes liquids to form and proteins to fold. We have known about the dispersion interaction since the 1930s but do we really understand it well? In recent years we have seen a number of situations where the traditional picture of the dispersion is not the correct one. In this talk I will describe how the dispersion energy is computed in symmetry-adapted perturbation theory, and how we build models for this energy using distribution schemes. I will demonstrate how these models contain terms - the charge-flow polarizabilities - that are not part of commonly used dispersion models, but which give rise to the unusual features of the dispersion energy in low dimensions. I will also present some of the more practical aspects of the models we can now construct and how they can form the basis of accurate force fields for use in the simulations of conventional molecular systems
Organizatorem Kolokwium jest Instytut Fizyki UMK.