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Theoretical Chemistry Accounts

, Volume 127, Issue 1–2, pp 1–17 | Cite as

Wavepacket quantum dynamics

  • Gabriel G. Balint-KurtiEmail author
Feature Article

Abstract

The article reviews the use of wavepackets in molecular quantum dynamics. The basic theory concerned with their use in both reactive molecular scattering and photodissociation dynamics is outlined. The great advantage of using wavepackets is that the full S matrix for the scattering problem need not be evaluated, and the numerical effort can be concentrated on those initial molecular quantum states which are of interest. Wavepackets may be used within a time-dependent or a time-independent framework, both are discussed and compared. Some examples of calculations from both reactive scattering and photodissociation theory are given.

Keywords

Wavepackets Quantum mechanics Molecular dynamics Molecular collisions Reactive scattering Photodissociation 

Notes

Acknowledgments

I would like to thank my many colleagues and friends who have collaborated with me over many years for their essential part in developing the methods outlined in this review and for performing many of the calculations used as illustrations. In particular I thank Marlies Hankel, Stephen K. Gray, Alex Brown, F. Javier Aoiz, Niyazi Bulut, Tianshu Zhu, Mohammad Noh Daud, Ezinvi Baloitcha, Richard N. Dixon, László Füsti-Molnár, Clay C. Marston, Alison Offer, George C. Schatz, Moshe Shapiro and Sean C. Smith.

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Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Centre for Computational Chemistry, School of ChemistryUniversity of BristolBristolUK

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