Related papers: Charge Transfer in Partition Theory
The theory of transport of charged particles in cosmic magnetic fields is at the very center of the investigation of non-thermal phenomena in the universe, ranging from our local neighborhood to supernovae, clusters of galaxies or distant…
Charge transfer among individual atoms in a molecule is the key concept in the modern electronic theory of chemical bonding. In this work, we defined an atomic region between two atoms by Slater orbital exponents of valence electrons and…
A new dispersion (asymptotic) theory is proposed for the peripheral sub- and above-barrier charged particle transfer $A(x,y)B$ reaction in the three-body ($A$, $a$ and $y$) model where $ x= y +a$ and $B=A+a$, and $ a$ is a transferred…
Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for molecules composed of open-shell fragments, yielding…
The distribution function of transmitted charge through a double-barrier junction is studied at zero temperature and at small applied voltage. Both a semiclassical model, in which the transport is described by jump rates, and a quantum…
When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The charge and proton dynamics in hydrogen-bonded networks are investigated using ammonia as a model system. The fragmentation dynamics of medium-sized clusters (1-2 nm) upon single photon multi-ionization is studied, by analyzing the…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
Previous study of properties of the first-order phase transition in a set of plasma mod-els with common feature - absence of individual correlations between charges of opposite sign, was continued. Predicted discontinuities in equilibrium…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
A systematic study of electron or hole transfer along DNA dimers, trimers and polymers is presented with a tight-binding approach at the base-pair level, using the relevant on-site energies of the base-pairs and the hopping parameters…
Nucleic acids and proteins are not only biologically important polymers: They have recently been recognized as novel functional materials surpassing in many aspects the conventional ones. Although Herculean efforts have been undertaken to…
A largely qualitative, and rather idiosyncratic discussion of electron fractionalization in condensed matter physics is presented, including some historical reflections and some speculations concerning future application of these ideas.…
Recent advancement on the knowledge of multifragmentation and phase transition for hot nuclei is reported. It concerns i) the influence of radial collective energy on fragment partitions and the derivation of general properties of…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize key information about the partitioning of electrons among atoms in materials. Although widely used, there is currently no atomic population analysis…
Comparing proposed quantities to analyze charged particle fluctuations in heavy ion experiments we find the dispersion of the charges in a central rapidity box as best suited. Various energies and different nuclear sizes were considered in…
Comparing quantities to analyze charged fluctuations in heavy ion experiments the dispersion of the charges in a central rapidity box was found to be best suited. Various energies and different nuclear sizes are considered in an explicit…