相关论文: Generalized Holstein model for spin-dependent elec…

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).…

Based on a theoretical model where the nuclear spins remain unchanged during a collision, we provide an analytical and general expression for the nuclear spin state-to-state distribution of an ultracold chemical reaction in a magnetic…

Radical pair recombination reactions are normally described using a quantum mechanical master equation for the electronic and nuclear spin density operator. The electron spin state selective (singlet and triplet) recombination processes are…

The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…

We study the spin-dependent stereodynamics of the S + H2 -> SH + H reaction using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3A" states and singlet 1A' states. We find that the…

We extend our theory of electron--hole recombination in organic light emitting diodes to investigate the possibility that high energy singlet and triplet excited states with large electron--hole separations are generated in such processes,…

Spin-exchange collisions have been widely studied in recent years, and various quantum-mechanical scattering approaches have been developed to calculate the rates. However, these methods based on global knowledge of wavefunctions can be…

In this work we present a model for the determination of the interaction energy for triplet and singlet states in atoms with incomplete filled shells. Our model includes the modification of the Coulomb's law by the interaction between the…

Various classical models of electrons including their spin degrees of freedom are commonly applied to describe the electron dynamics in strong electromagnetic fields. We demonstrate that different models can lead to different or even…

Magnetic, dielectric, and magnetoelectric properties in a spin-state transition system are examined, motivated by the recent discovery of a multiferroic behavior in a cobalt oxide. We construct an effective model Hamiltonian based on the…

The ground state of the Holstein molecular crystal model in one dimension is studied using the Global-Local variational method, analyzing in particular the total energy, kinetic energy, phonon energy, and interaction energy over a broad…

We utilize simulations of electron scattering by a chain of dynamical quantum spins, to analyze the interplay between the spin transfer effect and the magnetization dynamics. We show that the complex interactions between the spin-polarized…

We present a practical semiclassical method for computing the electron spin dynamics of a radical in which the electron spin is hyperfine coupled to a large number of nuclear spins. This can be used to calculate the singlet and triplet…

We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous…

Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…

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…

In this work, we consider the motion of a polaron in a polynucleotide Holstein molecular chain in a constant electric field. It is shown that the character of the polaron motion in the chain depends not only on the chosen parameters of the…

After the discovery of the phenomena of light-induced excited spin state trapping (LIESST), the functional properties of metal complexes have been studied intensively. Among them, cooperative phenomena involving low spin-high spin…

Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…

Numerical modeling is used to investigate the dynamics of a polaron in a chain with small random Langevin-like perturbations which imitate the environmental temperature $T$ and under the influence of a constant electric field. In the…