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Reviews

Quantum approaches to polyatomic reaction dynamics

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Pages 39-95 | Received 07 May 2012, Accepted 28 Sep 2012, Published online: 22 Nov 2012
 

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.

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 information

Notes on contributors

Hua-Gen Yu

On leave from Brookhaven National Laboratory, USA.

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