Physical, Theoretical & Computational

New Insights from Quantum Dynamics and ab initio Potentials in High Dimensional Systems (#84)

Using quantum methods to study the motion of nuclei, e.g. the vibration of molecules and the rates and detailed dynamics and mechanisms of chemical reactions, is important because it enables chemists to understand and predict with accuracy and confidence the basic underlying chemical physics of all of Chemistry. In the last few years new methods for solving the Schrädinger equation and representing potential energy surfaces have been developed and applied to molecules and reacting systems with 5 or 6 atoms. The symposium will focus on new methods and recent applications. Specific applications to be covered include: the spectroscopy of methane (an important green house gas), and water clusters, reactions of methane with atoms such as O, F, and Cl. Specific new methods to be covered include: techniques for reducing basis and quadrature grid sizes, methods for fitting potential energy surfaces, semiclassical approaches. The theoretical/computational advances which are the subject of this symposium and powerful computers enable quantum dynamics calculations to play an important role in understanding and manipulating chemical phenomena.

Last update: Dec 28, 2015