CHAPTER 7: Wavepackets and Time-Dependent Quantum Theory of Reactive Scattering

The chapter introduces the use of wavepackets and the time-dependent Schrödinger equation for the quantum mechanical treatment of scattering processes. All aspects of the theory are developed, including the Chebyshev expansion of the time-evolution operator, the use of Fourier transforms for the evaluation of radial derivatives, the use of the discrete variable representation for angular derivatives, the analysis of the wavepacket motion to extract the S matrix elements and the absorption of the wavepacket near the edge of the coordinate grid. The chapter discusses the advantages and disadvantages of the method and ends with an illustrative example.