相关论文: Theory of adiabatic Hexaamminecobalt-Self-Exchange

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…

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 present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…

Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…

The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…

The doping series Eu1-xCaxCoO3-d provides a rather peculiar way to study the spin-state transition in cobalt-based complex oxides since partial substitution of Eu3+ ions by Ca2+ ions does not increase the mean valence state of cobalt but is…

The Marcus theory of electron transfer assumes that diabatic energy gaps are sampled from a single ensemble. This assumption can break down in spatially anisotropic environments, such as Faradaic reactions at electrochemical interfaces,…

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 consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…

Magnetic properties of Li$_x$CoO$_2$ for $x = 0.94, 0.75, 0.66$ and $0.51$ were investigated in frames of method combining Generalized Gradient Approximation with Dynamical Mean--Field Theory (GGA+DMFT). We found that a delicate interplay…

A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…

Activation barriers associated with ion diffusion and chemical reactions are vital to understand and predict a wide range of phenomena, such as material growth, ion transport, and catalysis. In the calculation of activation barriers for…

The mixed spin-(1/2, 1) Heisenberg dimer accounting for two different Land\'e $g$-factors is exactly examined in presence of external magnetic and electric field by considering exchange as well as uniaxial single-ion anisotropies.…

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…

We investigate non-equilibrium two-electron transfer in a model redox system represented by a two-site extended Hubbard model and embedded in a dissipative environment. The influence of the electron-electron interactions and the coupling to…

We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential…

In this work, we revisit the electron transfer rate theory, with particular interests in the distinct quantum solvation effect, and the characterizations of adiabatic/nonadiabatic and Markovian/non-Markovian rate processes. We first present…

The ion-molecule reactions $\text{D}_2^++\text{NH}_3$ and $\text{D}_2^++\text{ND}_3$ are studied at low collision energies ($E_{\text{coll}}$ from zero to $\sim k_\textrm{B}\cdot 50\,\text{K}$), with the $\text{D}_2^+$ ions in the ground…

Electron Transfer (ET) reactions are modeled by the dynamics of a quantum two-level system (representing the electronic state) coupled to a thermalized bath of classical harmonic oscillators (representing the nuclei degrees of freedom).…

Motivated by recent experiments on Ba$_3$Cr$_2$O$_8$, we propose a theory describing low-temperature properties in magnetic field $h$ of dimer spin-$\frac12$ systems on a stacked triangular lattice with spatially anisotropic exchange…