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Ring-polymer instanton theory of electron transfer in the nonadiabatic limit.
- Source :
-
Journal of Chemical Physics . 2015, Vol. 143 Issue 13, p1-8. 8p. 1 Diagram, 1 Chart. - Publication Year :
- 2015
-
Abstract
- We take the golden-rule instanton method derived in the previous paper [J. O. Richardson, R. Bauer, and M. Thoss, J. Chem. Phys. 143, 134115 (2015)] and reformulate it using a ring-polymer instanton approach. This gives equations which can be used to compute the rates of electron-transfer reactions in the nonadiabatic (golden-rule) limit numerically within a semiclassical approximation. The multidimensional ring-polymer instanton trajectories are obtained efficiently by minimization of the action. In this form, comparison with Wolynes' quantum instanton method [P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987)] is possible and we show that our semiclassical approach is the steepest-descent limit of this method. We discuss advantages and disadvantages of both methods and give examples of where the new approach is more accurate. [ABSTRACT FROM AUTHOR]
- Subjects :
- *CHARGE exchange
*INSTANTONS
*NUMERICAL analysis
*CHEMICAL reactions
*ADIABATIC flow
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 143
- Issue :
- 13
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 110259730
- Full Text :
- https://doi.org/10.1063/1.4932362