Quantum approaches to polyatomic reaction dynamics

Abstract

In this review we discuss some quantum dynamical approaches to studying chemical reactions. We begin with a brief introductory section on how thermal rate constants can be calculated. This is followed by a section on time-dependent wave-packet calculations, where a brief description of the Multi-Configurational Time-Dependent Hartree (MCTDH) approach is included with emphasis on aspects relevant to thermal rate constant calculations. The next section is the main focus and treats time-independent quantum scattering theory biased to areas of our own interest. This includes a description of the guided spectral transform method to obtain eigenstates and the two-layer Lanczos method to treat presently up to twelve degrees of freedom. We end with concluding remarks and summary.