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A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction
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10.1063/1.4799272
/content/aip/journal/jcp/138/14/10.1063/1.4799272
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4799272
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Figures

Image of FIG. 1.
FIG. 1.

(Upper panel) Comparison between the transient absorption (TA) signal from Ref. 49 and the PBME (red), FB (green), and surface-hopping (blue) calculations of the time-dependent population of the donor state, P d (t), in the absence of electron transfer (i.e., Δ = 0 cm−1). (Lower panel) The PBME (red), FB (green), surface-hopping (blue), adiabatic (pink), and exact (black) time-dependent populations of the donor state, P d (t), in the presence of electron transfer (i.e., Δ = 50 cm−1).

Image of FIG. 2.
FIG. 2.

The time-dependent population of the donor state, P d (t), generated without the initial energy shift between the donor and acceptor states, calculated via the PBME, FB, and surface-hopping approaches. The colour scheme is the same as in Fig. 1 .

Image of FIG. 3.
FIG. 3.

The time-dependent population of the donor state, P d (t), for two values of the bath reorganization energy [λ D = 50 cm−1 (solid) and λ D = 250 cm−1 (dashed)], calculated via the PBME, FB, and surface-hopping approaches. The colour scheme is the same as in Fig. 1 .

Image of FIG. 4.
FIG. 4.

(Upper panel) The effects of focused versus Gaussian sampling on the time-dependent populations of the donor state, P d (t), in the presence of electron transfer (i.e., Δ = 50 cm−1), calculated via the PBME approach. (Lower panel) The effects of focused versus Gaussian sampling on the time-dependent populations of the donor state, P d (t), in the presence of electron transfer (i.e., Δ = 50 cm−1), calculated via the FB approach.

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/content/aip/journal/jcp/138/14/10.1063/1.4799272
2013-04-12
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4799272
10.1063/1.4799272
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