Related papers: A dynamical model of the chemical bond
A non-linear non-perturbative relativistic atomic theory introduces spin in the dynamics of particle motion. The resulting energy levels of Hydrogen atom are exactly same as the Dirac theory. The theory accounts for the energy due to…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
A simple transformation of field variables eliminates Coulomb forces from the theory of quantum electrodynamics. This suggests that Coulomb forces may be an emergent phenomenon rather than being fundamental. This possibility is investigated…
We study three well known models of matter coupled to the ultraviolet cutoff, quantized radiation field and to the Coulomb potential of arbitrarily many nuclei. Two are nonrelativistic: the first uses the kinetic energy (p+eA(x))^2 and the…
The formation of molecules and supramolecular structures results from bonding by conservative forces acting among electrons and nuclei and giving rise to equilibrium configurations defined by minima of the interaction potential. Here we…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We consider diatomic systems in which the kinetic energy of the electrons is treated in a simple relativistic model. The Born-Oppenheimer approximation is assumed. We investigate questions of stability, deducing bounds on the number $N$ of…
The problem of defining the average kinetic energy of statistical systems is addressed. The conditions of applicability for the formula, relating the average kinetic energy with the mass derivative of the internal energy, are analysed. It…
Classical and quantum mechanics laws are rebuilt in the frame of new thermodynamics. Heat is the sum of kinetic energy, system work, and system potential of a system, while force is the heat gradients over distance. Hence, collision,…
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlations. We determine the cohesive energy of solid mercury within…
An analytic approach to the electron transport phenomena in molecular devices is presented. Analyzed devices are composed of organic molecules attached to the two semi-infinite electrodes. Molecular system is described within the…
In this work, the dynamics of quark-antiquark pair systems is investigated by modelling them as general time-dependent 3D oscillators perturbed by a Coulomb potential. Solving this model enables the prediction of key mesonic properties such…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The hydrogen molecule contains the basic ingredients to understand the chemical bond, i.e, a pair of electrons. We show a step to understand The Correspondence Principle for chaotic system in the Chemical World. The hydrogen molecule is…
We determine the energy-level shift experienced by a neutral atom due the quantum electromagnetic interaction with a layered dielectric body. We use the technique of normal-mode expansion to quantize the electromagnetic field in the…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
The origin of a chemical reaction between two reactant atoms is associated to the activation energy, with the assumption that, high-energy collisions between these atoms, are the ones that overcome the activation energy. Here, we (i) show…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
A quantum-mechanical calculation of conductance in an open quantum dot is performed in the Landauer-B\"{u}ttiker formalism using a tight binding Hamiltonian with direct Coulomb interaction. The charge distribution in the dot is calculated…