Theoretical Overview of Chemical Dynamics

Abstract

Chemical dynamics is the link between the potential energy surface (or surfaces) and physically observable chemical phenomena. The potential surface comes in principle from an ab initio quantum chemistry calculation (within the Born-Oppenheimer approximation) though in practice it is often constructed by some more approximate model, e.g., semiempirical quantum chemistry or totally empirical “force field” models. The purpose of this Overview is to give a brief snapshot of the present state of the methodology and scope of applications in this area. I will concentrate on chemical dynamics in the gas phase, though much of the methodology (and mentality!) of this field has carried over to the study of dynamical processes in condensed phases, gas-surface collision processes, and also dynamics in biomolecular systems. In these latter fields of application there is obviously strong input from and overlap with statistical mechanics.KeywordsElastic ScatteringDifferential Cross SectionSchrodinger EquationChemical DynamicQuantum Mechanical DescriptionThese keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.