Modeling of the Potential Energy of Interaction of Two Atoms by Solving a System of Nonlinear Equations.

Autor: Koshcheev, V. P., Shtanov, Yu. N.
Zdroj: Journal of Surface Investigation: X-Ray, Synchrotron & Neutron Techniques; Feb2023, Vol. 17 Issue 1, p265-269, 5p
Abstrakt: In the first order of perturbation theory, it is shown that the potential energy of interaction between two atoms can be calculated by solving a system of nonlinear equations. The system of equations is constructed both with and without taking into account the Pauli principle, and the atomic form factor is calculated using wave functions that approximate the solution of the Hartree–Fock equation for isolated nitrogen atoms. The graph of the potential energy of the interaction of two nitrogen atoms satisfactorily agrees with the known results when the Pauli principle is taken into account. It is shown that without taking into account the Pauli principle and collective oscillations of electrons of atoms, it is not possible to obtain agreement with the experiment. It is shown that the total energy of a diatomic molecule is a functional that depends on the electron density of isolated atoms. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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