High-precision calculation energies of atoms in the Roothaan---Hartree---Fock approximation.
Yu. B. Malykhanov1, I. N. Eryomkin2, M. V. Gorshunov3, S. V. Evseev4, R. M. Chadin5
| Annotation | Within limits of the Roothaan---Hartree---Fock atomic theory, high-precision calculations of analytical Hartree---Fock orbitals and energies have been performed for atoms from He to Xe. Nonlinear parameters (orbital exponents) of AOs were optimized by methods of the second order with exceptional accuracy. As a result, it was possible to exactly satisfy the virial relation ($10^{-15}$---$10^{-17}$), with calculated atomic term energies being close to the Hartree---Fock limit. |
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| Keywords | atomic orbital, Roothaan---Hartree---Fock method, energy, atom. |
1Professor, M.E. Evsev'ev Mordovian State Pedagogical Institute, Saransk; malykhanov@mail.ru.
2Teacher, INO "Center of Professional training", Saransk; eryomkin@mail.ru.
3Postgraduate student, M.E. Evsev'ev Mordovian State Pedagogical Institute, Saransk; gorshunovunderline{ )mv@mail.ru.
4Competitor, M.E. Evsev'ev Mordovian State Pedagogical Institute, Saransk; evsey2006@ya.ru.
5Methodist, Mordovian Republican Institute of Education, Saransk; rmchadin@edurm.ru.
Citation: Yu. B. Malykhanov, I. N. Eryomkin, M. V. Gorshunov, S. V. Evseev, R. M. Chadin, "[High-precision calculation energies of atoms in the Roothaan---Hartree---Fock approximation.]", Zhurnal Srednevolzhskogo matematicheskogo obshchestva,14:3 (2012) 90–93 (In Russian)
