Interaction of atoms in approxomation of spherical symmetry of shells
Description of the interactions by means of exact analytical presentation of coulomb overlap integrals.
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The strict theory, describing interaction of atoms of different chemical elements based on exact analytical representation of two-centered coulomb overlap integrals of electronic shells given as smearing spheres is offered. It is significant that the parameters of distribution of electronic density occur simultaneously the parameters of interatomic potentials. Just this circumstance open possibility to determine the values of the parameters from available experimental data. Thus we obtain the instrument for measurement of outlying electron density and description of substances of complex chemi...
The strict theory, describing interaction of atoms of different chemical elements based on exact analytical representation of two-centered coulomb overlap integrals of electronic shells given as smearing spheres is offered. It is significant that the parameters of distribution of electronic density occur simultaneously the parameters of interatomic potentials. Just this circumstance open possibility to determine the values of the parameters from available experimental data. Thus we obtain the instrument for measurement of outlying electron density and description of substances of complex chemical composition. As one of the perspective application of the theory is considered so named high-entropy alloys.
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