Departmental Seminar by Prof. Charulatha (The Institute of Mathematical Sciences, Chennai) on "Coherent modified Redfield approach to describe photo-induced proton coupled electron transfer".

28 May 2025
Seminar Room # 350, second floor annex

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Speaker: Prof. Charulatha
The Institute of Mathematical Sciences, Chennai

Title: "Coherent modified Redfield approach to describe
photo-induced proton coupled electron transfer".

Day and Date: Wednesday, May 28, 2025

Time: 11.00 am.

Venue: Room no. 350, Chemistry Department
Second floor, Annex

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Hosted by Prof. Amber Jain

 

Talk Title : "Coherent modified Redfield approach to describe photo-induced proton coupled electron transfer".
Abstract
Coherent Modified Redfield theory (CMRT) is employed to describe photoinduced proton-coupled electron transfer. Traditional Redfield theory is restricted to the treatment of very weak system-bath coupling strengths. CMRT on the other hand includes the diagonal part of the system-bath coupling into the zeroth order Hamiltonian and extends the approach to capture weak to moderate system-bath coupling strengths. The reduced density matrix equations are secular and can capture non-Markovian dynamics. We consider a model Hamiltonian consisting of a donor and an acceptor electronic state which are coupled to the proton and to a phonon-bath. The electron is photo-induced from the ground electronic state to a donor state. We study the proton-deuterium isotope effect, coherent to incoherent transition in the population dynamics. At small bath reorganization energies, system parameters such as the energy bias between the donor and acceptor sites and overlaps of the vibronic states play a crucial role in influencing the population decay and isotope effect.