相关论文: Towards time-dependent, non-equilibrium charge-tra…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
We explore the effects of a homogeneous external electric field on the static properties and dynamical behavior of two charged particles confined to a helix. In contrast to the field-free setup which provides a separation of the…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
In quantum Hall edge states and in other one-dimensional interacting systems, charge fractionalization can occur due to the fact that an injected charge pulse decomposes into eigenmodes propagating at different velocities. If the original…
We present a theoretical study of charge transfer in collisions of excited ($n=2,3$) hydrogen atoms with He$^+$ and in collisions of excited ($n=2,3$) helium atoms with H$^+$, extending the results of Phys. Rev. A 82 012708 (2010). A…
The charge states of ions in dense plasmas fluctuate due to collisional ionization and recombination. Here we show how, by modifying the ion interaction potential, these fluctuations can mediate energy exchange between the plasma electrons…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
We consider an interaction of charged bodies under the following simplified conditions: the distribution of charge over each body is stable; the interaction of bodies is governed by electrical forces only. Physically, these assumptions can…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer - the capture of an electron by an ion passing another atom or more generally the problem of rearrangement…
We discuss the nature of charge transfer in molecular conductors upon connecting to two metallic contacts and imposing a voltage bias across them. The sign of the charge transfer (oxidation vs. reduction) depends on the position of the…
Few-electron systems confined in a quantum dot laterally coupled to a surrounding quantum ring in the presence of an external magnetic field are studied by exact diagonalization. The distribution of electrons between the dot and the ring is…
Based on geometric phases of Bloch electrons computed from first-principles, we propose a scheme for unambiguous partitioning of charge in matter, derivable directly from the Kohn-Sham states. Generalizing the fact that geometric phases…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the…
The study of a positive or negative charge when an atom loses or gains an electron is a custom in both physical and chemical sciences. However, the related principles and phenomena become confusing when studying the concepts of ionization.…
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…
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of…
We develop a systematic approach to calculating the electrostatic force between point charges in an arbitrary geometry with arbitrary boundary conditions. When the boundary is present, the simple expression for the force acting on a charge…