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Some chemical reactions are described by electron transfer (ET) processes. The underlying mechanism could be modeled as a polaron motion in the molecular crystal-the Holstein model. By taking spin degrees of freedom into consideration, we generalize the Holstein model (molecular crystal model) to microscopically describe an ET chemical reaction. In our model, the electron spins in the radical pair simultaneously interact with a magnetic field and their nuclear-spin environments. By virtue of the perturbation approach, we obtain the chemical reaction rates for different initial states. It is discovered that the chemical reaction rate of the triplet state demonstrates its dependence on the direction of the magnetic field while the counterpart of the singlet state does not. This difference is attributed to the explicit dependence of the triplet state on the direction when the axis is rotated. Our model may provide a possible candidate for the microscopic origin of avian compass.
Here we propose a mechanism by which spin polarization can be generated dynamically in chiral molecular systems undergoing photo-induced electron transfer. The proposed mechanism explains how spin polarization emerges in systems where charge transpor
In this work, we highlight how trapped-ion quantum systems can be used to study generalized Holstein models, and benchmark expensive numerical calculations. We study a particular spin-Holstein model that can be implemented with arrays of ions confine
We investigate photoinduced proton-coupled electron transfer (PI-PCET) reaction through a recently devel- oped quasi-diabatic (QD) quantum dynamics propagation scheme. This scheme enables interfacing accurate diabatic-based quantum dynamics approache
We study electron transfer between two separated nuclei using local control theory. By conditioning the algorithm in a symmetric system formed by two protons, one can favored slow transfer processes, where tunneling is the main mechanism, achieving t
The two spin-channel model is generalized to the case of transport of ferromagnetic excitations in electric conductors and insulators. The two channels are defined by reducing the ferromagnetic degrees of freedom to a bivaluated variable, i.e. to an