Related papers: Towards Complementary Characterization of the Chem…
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…
The theoretical foundations of quantum mechanics and de Broglie--Bohm mechanics are analyzed and it is shown that both theories employ a formal approach to microphysics. By using a realistic approach it can be established that the internal…
Single particle states in a chain with quasiperiodic potential show a metal-insulator transition upon the change of the potential strength. We consider two particles with local interaction in the single particle insulating regime. The two…
A relativistic equation is deduced for the bound state of two particles, by assuming a proper boundary condition for the propagation of the negative-energy states. It reduces to the (one-body)Dirac equation in the infinite limit of one of…
Wave-particle duality, a fundamental principle of quantum mechanics, encapsulates the complementary relationship between the wave and particle behaviors of quantum systems. In this paper, we treat quantum coherence and classical…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
If one assumes a translationally invariant motion of the nucleons relative to the c. m. position in single particle mean fields a correlated single particle picture of the nuclear wave function emerges. A single particle product ansatz…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
Recently, the correlation theory of the chemical bond was developed, which applies concepts of quantum information theory for the characterization of chemical bonds, based on the multiorbital correlations within the molecule. Here for the…
The stability of model parameters for a class of relativistic energy density functionals, characterized by contact (point-coupling) effective inter-nucleon interactions and density-dependent coupling parameters, is analyzed using methods of…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
This work contains a detailed analysis of the properties of the ground state of a two-component two-sites Bose-Hubbard model, which captures the physics of a binary mixture of Bose-Einstein condensates trapped in a double-well potential.…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
In the quantum degenerate regime, atoms and molecules can occupy a single quantum state, forming coherent matter waves. Here reactions are described by nonlinear mixing of the matter waves, giving rise to quantum many-body chemistry, where…
We provide an algebraic procedure to find the eigenstates of two-charged particles in an oscillator potential, known as {\it{Hooke's}} atom. For the planar Hooke's atom, the exact eigenstates and single particle densities for arbitrary…
We derive upper bounds for Hilbert-Schmidt's quantum coherence of general states of a $d$-level quantum system, a qudit, in terms of its incoherent uncertainty, with the latter quantified using the linear and von Neumann's entropies of the…
We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space…
A two-body quantum correlation is calculated for a particle and an infinite potential well in which it is trapped or either a barrier or finite well over which it traverses. Correlated interference results when the incident and reflected…
Relations between particle and wave properties for charge carriers in periodic potentials of crystalline metals and semiconductors are derived. The particle aspects of electrons and holes in periodic potentials are considered using…
The question of classicality is addressed in relation with the shape of the nuclear skeleton of molecular systems. As the most natural environment, the electrons of the molecule are considered as continuously monitoring agents for the…