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Issue 24, 2017
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Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

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Abstract

This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These calculations are useful because they provide highly accurate information on the dynamics of chemical reactions which can be compared in detail with experimental results. They also serve as quantum mechanical benchmarks for testing approximate theories which can more readily be applied to more complicated reactions. This review includes theories for calculating quantities such as rate constants which have many important scientific applications.

Graphical abstract: Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

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Publication details

The article was received on 18 Jul 2017 and first published on 16 Nov 2017


Article type: Review Article
DOI: 10.1039/C7CS00526A
Citation: Chem. Soc. Rev., 2017,46, 7625-7649
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    Recent advances in quantum scattering calculations on polyatomic bimolecular reactions

    B. Fu, X. Shan, D. H. Zhang and D. C. Clary, Chem. Soc. Rev., 2017, 46, 7625
    DOI: 10.1039/C7CS00526A

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