Open AccessНовый подход к вычислению полной энергии двухатомной молекулы в первом порядке теории возмущений
Author(s) -
В.П. Кощеев,
Ю.Н. Штанов
Publication year - 2022
Publication title -
pisʹma v žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-7471
pISSN - 0320-0116
DOI - 10.21883/pjtf.2022.10.52553.19148
Subject(s) - diatomic molecule , atomic physics , atom (system on chip) , perturbation theory (quantum mechanics) , pauli exclusion principle , ground state , wave function , electron , eigenvalues and eigenvectors , physics , perturbation (astronomy) , chemistry , quantum mechanics , molecule , computer science , embedded system
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential energy of the interaction of an atom with an atom has the form of a polynomial of the fourth degree from the atomic form factor. The numerical calculation is performed for the atomic form factor in the approximation of wave functions, which approximate the solution of the Hartree-Fock equation for an isolated atom. It is shown that taking into account plasma oscillations of atomic electrons leads to a self-consistent system of equations, the numerical solution of which makes it possible to determine the elastic constant, that is, the value of the second derivative at the minimum potential energy of the molecule. The total energy for nitrogen and fluorine molecules is calculated.