Relativistic Properties for Atoms in Group15.

      Аннотация: Atoms are the fundamental constituents of materials and they are the main key that can open the door to understand the materials’ structures and dynamics.The goal of a computational atomic physics is to determine numerical solutions of approximate equations. All measurable properties of the atoms can be obtained by these solutions. The accurate treatments for both non-relativistic quantum mechanics and relativistic quantum mechanics were applied for the atoms in group15.The treatments depended on three essential techniques, which are basis-set, Hamiltonian and type of method.The technique's accuracy was stemmed from the type of Gaussian basis-set, that containes Dunning-Gaussian type (non-relativistic treatment) and Dyall-Gausaaian type (relativistic treatment), which was used to describe the correlation and polarization wave functions for valance orbitals and the Gaussian charge model, which was used to describe the nuclear charge to solve the problem of singularity in closer orbitals.

Ключевые слова: Atomic structure, Relativistic quantum mechanics, Hartree-Fock theory, Gaussian Basis set, charge distribution model