Quantum Scattering Calculations on Chemical Reactions-Reference-Cited by-同舟云学术

Quantum Scattering Calculations on Chemical Reactions

Published:2003-10 Issue:1 Volume:54 Page:493-529
ISSN:0066-426X
Container-title:Annual Review of Physical Chemistry
language:en
Short-container-title:Annu. Rev. Phys. Chem.

Author:

Althorpe Stuart C.¹,Clary David C.²

Affiliation:

1. School of Chemistry, University of Exeter, EX4 4QD, United Kingdom;

2. Department of Physical and Theoretical Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom;

Abstract

▪ Abstract This review discusses recent quantum scattering calculations on bimolecular chemical reactions in the gas phase. This theory provides detailed and accurate predictions on the dynamics and kinetics of reactions containing three atoms. In addition, the method can now be applied to reactions involving polyatomic molecules. Results obtained with both time-independent and time-dependent quantum dynamical methods are described. The review emphasises the recent development in time-dependent wave packet theories and the applications of reduced dimensionality approaches for treating polyatomic reactions. Calculations on over 40 different reactions are described.

Publisher

Annual Reviews

Subject

Physical and Theoretical Chemistry

Link

https://www.annualreviews.org/doi/pdf/10.1146/annurev.physchem.54.011002.103750

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