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Path integral methods for reaction rates in complex systems

Abstract:

We shall use this introduction to the Faraday Discussion on quantum effects in complex systems to review the recent progress that has been made in using imaginary time path integral methods to calculate chemical reaction rates. As a result of this progress, it is now routinely possible to calculate accurate rate constants including quantum mechanical zero point energy and tunnelling effects for arbitrarily complex (anharmonic and multi-dimensional) systems. This is true in the adiabatic (Born...

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Publication status:
Published
Peer review status:
Peer reviewed

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Files:
Publisher copy:
10.1039/c9fd00084d

Authors


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Role:
Author
ORCID:
0000-0001-6546-2925
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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Edmund Hall
Role:
Author
ORCID:
0000-0002-7111-0763
Publisher:
Royal Society of Chemistry Publisher's website
Journal:
Faraday Discussions Journal website
Volume:
221
Issue:
2020
Pages:
9-21
Publication date:
2019-09-27
Acceptance date:
2019-09-25
DOI:
EISSN:
1364-5498
ISSN:
1359-6640
Pmid:
31657820
Source identifiers:
1068198
Language:
English
Keywords:
Pubs id:
pubs:1068198
UUID:
uuid:3618193a-e47e-45d4-afa1-b07350db55a5
Local pid:
pubs:1068198
Deposit date:
2019-11-12

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