DOI: 10.1063/1.478388. Semiclassical study of electronically nonadiabatic dynamics in the condensed-phase: Spin-boson problem with Debye spectral density

Semiclassical study of electronically nonadiabatic dynamics in the condensed-phase: Spin-boson problem with Debye spectral density

10.1063/1.478388

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The linearized semiclassical initial value representation (LSC-IVR) [H. Wang, X. Sun and W. H. Miller, J. Chem. Phys. 108, 9726 (1998)] is used to study the nonadiabatic dynamics of the spin-boson problem, a system of two electronic states linearly coupled to an infinite bath of harmonic oscillators. The spectral density of the bath is chosen to be of the Debye form, which is often used to model the solution environment of a charge transfer reaction. The simulation provides a rather complete understanding of the electronically nonadiabatic dynamics in a broad parameter space, including coherent to incoherent transitions along all three axes (the T-axis, the η-axis, and the ωc-axis) in the complete phase diagram and the determination of rate constants in several physically interesting regimes. Approximate analytic theories are used to compare with the simulation results, and good agreement is found in the appropriate physical limits.

Bibliography

Wang, H., Song, X., Chandler, D., & Miller, W. H. (1999). Semiclassical study of electronically nonadiabatic dynamics in the condensed-phase: Spin-boson problem with Debye spectral density. The Journal of Chemical Physics, 110(10), 4828â4840.

Authors 4

Haobin Wang (first)
Xueyu Song (additional)
David Chandler (additional)
William H. Miller (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 10:38 a.m.)
Indexed	4 months, 1 week ago (April 22, 2025, 3:50 a.m.)
Issued	26 years, 5 months ago (March 8, 1999)
Published	26 years, 5 months ago (March 8, 1999)
Published Print	26 years, 5 months ago (March 8, 1999)

Funders 0

None

BibTeX

@article{Wang_1999, title={Semiclassical study of electronically nonadiabatic dynamics in the condensed-phase: Spin-boson problem with Debye spectral density}, volume={110}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.478388}, DOI={10.1063/1.478388}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wang, Haobin and Song, Xueyu and Chandler, David and Miller, William H.}, year={1999}, month=mar, pages={4828–4840} }

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