Related papers: Unified Analytic Electron Interaction Integrals Ov…
An analytical expression for the transfer integral HAB between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including orbital…
Analytical expressions for the exchange interaction between $J$-multiplets of interacting metallic centers are derived on the basis of a complete electronic model. A common belief that this interaction can be approximated by an isotropic…
Relativistic correction to the Coulomb interaction is considered for strongly correlated electron orbitals. The atomic representation of the Coulomb-Breit interaction and its physical origin are clarified, to generalize a concept of the…
Understanding the intermolecular interactions and utilize these interactions to effectively control the transport behavior of single molecule is the key step from single molecule device to molecular circuits1-6. Although many single…
In this work, the transition matrix elements for inelastic electron--electron scattering are investigated. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in…
Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result is valid for arbitrary quantum numbers and was found to be…
Recently published formulas for the calculation of radial part of overlap integrals (E.Oztekin, M.Yavuz, S.Atalay, Theor.Cmem.Acc., (2001), 106, 264) are critically analyzed. It is demonstrated that the presented in this work formulas are…
With a semiclassical quasi-static model we achieve an insight into the complex dynamics of two correlated electrons under the combined influence of a two-center Coulomb potential and an intense laser field. The model calculation is able to…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
Superexchange calculation is performed for multi-orbital band models with broken inversion symmetry. Orbital-changing hopping terms allowed by the symmetry breaking electric field lead to a new kind of orbital exchange term closely…
Separate spin evolution quantum hydrodynamics is generalized to include the Coulomb exchange interaction. The Coulomb exchange interaction is considered as the interaction between the spin-down electrons being in the quantum states occupied…
We study a molecular dimer model that takes higher order interaction term as well as antisymmetric term into account. We mainly focus on the theoretical quantum properties that are of interest. We numerically diagonalize the system and…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
A unified and fully relativistic treatment of the interaction of the electric and magnetic dipole moments of a particle with the electromagnetic field is given. New forces on the particle due to the combined effect of electric and magnetic…
We present a computer code that analytically evaluates the matrix elements of the microscopic nuclear Hamiltonian and unity operator between Slater determinants of displaced gaussian single particle orbits. Such matrix elements appear in…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
We present analytic expressions of the Coulomb interaction between a spherical and a deformed nuclei which are valid for all separation distance. We demonstrate their significant deviations from commonly used formulae in the region inside…
In this study, the one-center expansion formulas in terms of complete orthonormal sets of -exponential type orbitals (-ETOs,) are established for the Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities (v/v_e <= 1) working on a modification of an already…