相关论文: On the calculation of quantum mechanical electron …

We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…

Quantum rate theory is based on a first-principle quantum mechanical rate concept that comprises with the Planck-Einstein relationship $E = h\nu$, where $\nu = e^2/hC_q$ is a frequency associated with the quantum capacitance $C_q$ and $E =…

We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…

In the pioneering work by R. A. Marcus, the solvation effect on electron transfer (ET) processes was investigated, giving rise to the celebrated nonadiabatic ET rate formula. In this work, on the basis of the thermodynamic solvation…

We study nonadiabatic electron transfer within the biased spin-boson model. We calculate the incoherent transfer rate in analytic form at all temperatures for a power law form of the spectral density of the solvent coupling. In the Ohmic…

We examine electron transfer between two quantum states in the presence of a dissipative environment represented as a set of independent harmonic oscillators. For this simple model, the Marcus transfer rates can be derived and we show that…

We study a simple model for photoinduced electron transfer reactions for the case of many donor-acceptor pairs that are collectively and homogeneously coupled to a photon mode of a cavity. We describe both coherent and dissipative…

The rate of electron transfer between a molecular species and a metal, each at a different local temperature, is examined theoretically through implementation of a bithermal (characterized by two temperatures) Marcus formalism. Expressions…

This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…

We use the quantum threshold laws combined with a classical capture model to provide an analytical estimate of the chemical quenching cross sections and rate coefficients of two colliding particles at ultralow temperatures. We apply this…

Fermi's golden rule describes the leading-order behaviour of the reaction rate as a function of the diabatic coupling. Its asymptotic $(\hbar \rightarrow 0)$ limit is the semiclassical golden-rule instanton rate theory, which rigorously…

Electron transfer (ET) at molecule-metal or molecule-semiconductor interfaces is a fundamental reaction that underlies all electro-chemical and molecular electronic processes as well as substrate-mediated surface photochemistry. In this…

We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…

The Wolynes theory of electronically nonadiabatic reaction rates [P. G. Wolynes, J. Chem. Phys. 87, 6559 (1987)] is based on a saddle point approximation to the time integral of a reactive flux autocorrelation function in the nonadiabatic…

In this article, we present a unified reciprocal quantum electrodynamics (QED) formulation of quantum light-matter interaction. For electron-light interactions, we bridge the underlying theories of Photon-Induced Near-field Electron…

The Marcus theory expression for the rate of non-adiabatic electron transfer is widely used across a range of physical conditions. Although Marcus theory defines the reorganization energy classically, here we show that the reorganization…

We investigate the effects of collective modes on the temperature relaxation rates in fully coupled electron-ion systems. Firstly, the well-understood limit of weakly coupled plasmas is considered and the coupled mode formula within the…

Intermolecular electron transfer reaction often occurs over long range distances (i.e. up to several tens of angstroms) and plays a key role in various physical, chemical and biological processes. In these reactions the rate constant of…

In the present work, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently…

We investigate finite temperature corrections to the Landauer formula due to electron-electron interaction within the quantum point contact. When the Fermi level is close to the barrier height, the interaction is strongly enhanced due to…