CALCULATIONS OF THE ENERGY STRUCTURE OF P, S ATOMS BY THE R-MATRIX METHOD WITH B-SPLINES

Abstract.

Purpose: over the past decades, the physics of electron-atomic (EA) collisions has been intensively developed. This is due both to the fundamental nature of the studied processes and applied needs. This is primarily about understanding at a deep level the behavior of submicroscopic, often strongly correlated, quantum mechanical many-particle systems. The result of this understanding is obtaining a large amount of data necessary for modeling the behavior of various types of plasma and discharges, as well as to diagnose their properties. Methods: we have presented the general principles and idea, underlying in the B-spline R-matrix method (BSR) with a non-orthogonal orbitals. The use of non-orthogonal single-electron orbitals eliminates orthogonal restrictions applied in many other theoretical approaches. These restrictions are introduced purely for the convenience of calculation, rather than for reasons of physical necessity. Rejecting the orthogonality conditions, BSR method significantly improves the accuracy of the target description. Accordingly, it becomes possible to further accurate calculation of the collision processes. Results: we considered the application of the BSR method to the calculation of the energy structure of a phosphorus and sulfur atoms, that is of considerable practical interest. The calculation results demonstrate good agreement with the available experimental data. Conclusions: in this paper, the energy structure of the phosphorus atom was calculated. The calculation results demonstrate good agreement with the available experimental data. In the future, our data will be used in the study of electron scattering on phosphorus and sulfur atoms

Keywords: phosphorus atom, sulfur atom, structure calculation of atomic systems, B-spline R-matrix method, Hartree-Fock method, multi-electronic bases, correlation interaction, single- and multi-configuration approximation

https://doi.org/10.24144/2415-8038.2020.48.67-77