Related papers: A dynamical model of the chemical bond
We study the structure of bound states appearing in systems governed by the Coulomb and short-range interactions. We analyze the binding energies and wave functions of the bound states generated by the Coulomb plus short-range potential. We…
Dynamic properties of chemical reactions and appropriate relationships for open chemical equilibrium are discussed in approach of the chemical dynamics. New way to calculate composition of chemical systems in open equilibrium, based on the…
A detailed formulation of the relativistic plane-wave Born approximation for inelastic collisions of charged particles with free atoms and positive ions is presented. The wave functions of the target atom or ion are calculated from a…
The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into $N^3$ sub-cubes and doing the sums results in slow convergence…
Covalent molecules are characterized by directed bonds, which provide stability-of-form to the molecules relative atomic positions. In contrast, bulk metals are characterized by delocalized bonds, where a large number of resonance…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
We provide a characterization of energy in the form of exchanged heat and work between two interacting constituents of a closed, bipartite, correlated quantum system. By defining a binding energy we derive a consistent quantum formulation…
The correlation energies for two interacting electrons in a parabolic quantum dot are studied via a pseudo-perturbation recipe. It is shown that the central spike term, ($m^2-1/4)/r^2$, plays a distinctive role in determining the spectral…
The electron self-energy for long-range Coulomb interactions plays a crucial role in understanding the many-body physics of interacting electron systems (e.g. in metals and semiconductors), and has been studied extensively for decades. In…
We consider a gas of N weakly interacting bosons in the ground state. Such gases exhibit Bose-Einstein condensation. The binding energy is defined as the energy it takes to remove one particle from the gas. In this article, we prove an…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
An approximation for the unknown two-electron wavefunctions (geminals) of the interacting uniform electron gas is found, starting from the effective screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)]. The…
Based on a microscopic model, we use a functional integral approach to evaluate the quantum interaction energy between two neutral atoms. Each atom is coupled to the electromagnetic (EM) field via a dipole term, generated by an electron…
It can be fruitful to view two-component physical systems of attractive monomers, A and B, ``chemically'' in terms of a reaction A + B <-> C, where C = AB is an associated pair or complex. We show how to construct free energies in the…
Recent laboratory measurements have confirmed that chemical desorption (desorption of products due to exothermic surface reactions) can be an efficient process. The impact of including this process into gas-grain chemical models entirely…
An eikonal expansion is developed in order to provide systematic corrections to the eikonal approximation through order 1/k^2, where k is the wave number. The expansion is applied to wave functions for the Klein-Gordon equation and for the…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
We study non-linear adiabatic connection paths in density-functional theory using modified electron-electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allows to…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
We study the energy exchange between two bosonic systems that interact via bilinear transformations in the mode operators. The first mode is considered as the thermodynamic system, while the second is regarded as the bath. This work finds…