Journal article
An improved path-integral method for golden-rule rates
- Abstract:
-
We present a simple method for the calculation of reaction rates in the Fermi golden-rule limit, which accurately captures the effects of tunneling and zero-point energy. The method is based on a modification of the recently proposed golden-rule quantum transition state theory (GR-QTST) of Thapa, Fang, and Richardson [J. Chem. Phys. 150, 104107 (2019)]. While GR-QTST is not size consistent, leading to the possibility of unbounded errors in the rate, our modified method has no such issue and s...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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Authors
Bibliographic Details
- Publisher:
- American Institute of Physics Publisher's website
- Journal:
- Journal of Chemical Physics Journal website
- Volume:
- 153
- Issue:
- 15
- Article number:
- 154113
- Publication date:
- 2020-10-21
- Acceptance date:
- 2020-09-11
- DOI:
- EISSN:
-
1089-7690
- ISSN:
-
0021-9606
- Pmid:
-
33092388
Item Description
- Language:
- English
- Keywords:
- Pubs id:
-
1139269
- Local pid:
- pubs:1139269
- Deposit date:
- 2021-03-25
Terms of use
- Copyright holder:
- Lawrence and Manolopoulos
- Copyright date:
- 2020
- Rights statement:
- © 2020 Author(s). Published under license by AIP Publishing.
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