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Analytic continuation of Wolynes theory into the Marcus inverted regime

Abstract:

The Wolynes theory of electronically nonadiabatic reaction rates [P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987)] is based on a saddle point approximation to the time integral of a reactive flux autocorrelation function in the nonadiabatic (golden rule) limit. The dominant saddle point is on the imaginary time axis at tsp=iλspℏtsp=iλspℏ, and provided λsp lies in the range −β/2≤λsp≤β/2−β/2≤λsp≤β/2, it is straightforward to evaluate the rate constant using information obtained from an imaginary ...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1063/1.5002894

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Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry; Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
St Edmund Hall
Role:
Author
More from this funder
Funding agency for:
Lawrence, J
Grant:
CentreforDoctoralTraininginTheory
Modelling intheChemicalSciences(EP/L015722/1
More from this funder
Funding agency for:
Lawrence, J
Grant:
Modelling intheChemicalSciences(EP/L015722/1
CentreforDoctoralTraininginTheory
More from this funder
Funding agency for:
Lawrence, J
Grant:
Modelling intheChemicalSciences(EP/L015722/1
CentreforDoctoralTraininginTheory
Publisher:
AIP Publishing Publisher's website
Journal:
Journal of Chemical Physics Journal website
Volume:
148
Issue:
10
Article number:
102313
Publication date:
2017-10-30
Acceptance date:
2017-10-06
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Source identifiers:
743440
Keywords:
Pubs id:
pubs:743440
UUID:
uuid:7a2e0122-129a-4125-8f25-db11aa84fe85
Local pid:
pubs:743440
Deposit date:
2017-11-05

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