ENERGY CALCULATION OF ATOMS IN CONFIGURATION WITH THREE OPEN SHELLS
IN THE HARTREE-FOCK METHOD ALGEBRAIC VARIANT

Malykhanov Yury Borisovich, Doctor of physical and mathematical sciences, professor, sub-department of physics and physics teaching methods, Mordovia State Pedagogical Institute named after M. E. Evsevyev (Saransk), malykhanov@mail.ru
Evseev Sergey Vasylyevich, Director of editorial and publishing center, Mordovia State Pedagogical Institute named after Evsevyev (Saransk), evsey2006@yandex.ru
Eryomkin Igor Nikolaevich, Candidate of physical and mathematical sciences, engineer, “Orbita” plc. (Saransk), eryomkin@mail.ru

539.192

According to the nuclear theory of Roothaan – Hartree – Fock theory (a method of Roothaan – Bagus) the authors have conducted high-precision calculations of analytical Hartree – Focks orbitals and energies of atoms in excited configurations with three open shells of different symmetry. Calculations have been performed in algebraic approach applying nuclear orbitals of Slater type as basic functions. Non-linear parameters (orbital exhibitors) have been optimised by means of methods of the first and second order with split-hair accuracy. Due to this method it is possible to reach precision in performance of the virial relation 10^–14–10^–17, and the calculated energies of terms of atoms are close to Hartree – Fock limit.

atomic orbital, Hartree – Fock method, energy, atom, open shell.