Quantum approaches to polyatomic reaction dynamics

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. Keywords: quantum dynamicschemical reactionthermal rate constantdifferential cross-sectionswave-packetiterative diagonalisationLanczos methodspectral transformdiscrete variable representation Acknowledgements This work was supported by the Swedish Research Council. HGY is grateful for a visiting research scientist fellowship from the University of Gothenburg. The authors are also grateful to Fermin Huarte-Larranaga and DongHui Zhang for sending us rate constant data. Notes On leave from Brookhaven National Laboratory, USA. Additional informationNotes on contributorsHua-Gen Yu On leave from Brookhaven National Laboratory, USA.