Time-dependent calculations on systems of chemical interest: Dynamical and kinetic approaches

Abstract

We illustrate the state of the art in time-dependent calculations on systems of chemical interest. In particular, our exposition covers the Gaussian multiconfiguration time-dependent Hartree/variational multiconfiguration Gaussian approach in nuclear dynamics, where the scope is that of explaining dynamical effects in various physicochemical processes. Conversely, the Rice–Ramsperger–Kassel–Marcus/master equation kinetic methods are also examined, used to calculate rate constants of gas phase processes (used in the modeling of combustion, atmospheric, and astrochemical processes).