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Application of the Screened Hydrogenic Model to Light Atoms

DOI: 10.4236/cc.2021.93008, PP. 131-143

Keywords: Atom, Electron, Screening, Quantum, Plasma

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Abstract:

The purpose of this work was to develop a Screened Hydrogenic Model (SHM) to accurately calculate the electron energies for light atoms and ions with up to ten electrons for atomic numbers up to 18. The total energy of an atom or ion was calculated with effective nuclear charges and screening parameters for each electron type (1s, 2s and 2p) within a specific electron configuration. Multiple energy states, centered at the total energy, were calculated for electron configurations that have Russell-Saunders coupling. The energy of each electron included its relativistic energy, EREL, but close overall agreement between the calculated and experimental energies of multi-electron configurations required that the one-electron expression for EREL be modified in a simple manner. In the present work, 98% of the 587 calculated energies for light atoms/ions have a relative error within ±0.1% of the corresponding experimental energies. The effective nuclear charges described in this work allow hydrogen-like wave functions to be defined for the electrons within a multi-electron configuration. The SHM, described in this work, is available for future calculations involving light atoms and ions.

References

[1]  Slater, J.C. (1930) Atomic Shielding Constants. Physical Review Journals, 36, 57-64.
https://doi.org/10.1103/PhysRev.36.57
[2]  Slater, J.C. (1960) Quantum Theory of Atomic Structure. Vol. 1, McGraw-Hill Book Company, New York.
[3]  Layzer, D. (1959) On a Screening Theory of Atomic Spectra. Annals of Physics, 8, 271-296. https://doi.org/10.1016/0003-4916(59)90023-5
[4]  Layzer, D. and Bahcall, J. (1962) Relativistic Z-Dependent Theory of Many-Electron Atoms. Annals of Physics, 17, 177-204.
https://doi.org/10.1016/0003-4916(62)90024-6
[5]  Layzer, D. (1967) Z-Expansion Calculations of Energy Levels and Transition Probabilities in Many-Electron Atoms. International Journal of Quantum Chemistry, 1, 45-59.
https://doi.org/10.1002/qua.560010605
[6]  Kregar, M. (1985) The Virial as the Atomic Model Potential Energy Operator. Physica Scripta, 31, 246-254. https://doi.org/10.1088/0031-8949/31/4/005
[7]  Kregar, M. (1986) On the Description of Many-Electron Atoms. Il Nuovo Cimento D, 8, 159-176. https://doi.org/10.1007/BF02450286
[8]  More, R.M. (1982) Electronic Energy-Levels in Dense Plasmas. Journal of Quantitative Spectroscopy and Radiative Transfer, 27, 345-357.
https://doi.org/10.1016/0022-4073(82)90127-3
[9]  Faussurier, G., Blancard, C. and Decoster, A. (1997) New Screening Coefficients for the Hydrogenic Ion Model Including L-Splitting for Fast Calculations of Atomic Structure in Plasmas. Journal of Quantitative Spectroscopy and Radiative Transfer, 58, 233-260.
https://doi.org/10.1016/S0022-4073(97)00018-6
[10]  Di Rocco, H.O. (2002) A Simple and Effective Approach to Calculate the Energy of Complex Atoms. Revista Mexicana de Física, 48, 76-87.
[11]  Rubiano, J.G., Rodriguez, R., Gil, J.M., Ruano, F.H., Martel, P. and Minguez, E. (2002) A Screened Hydrogenic Model Using Analytical Potentials. Journal of Quantitative Spectroscopy and Radiative Transfer, 72, 575-588.
https://doi.org/10.1016/S0022-4073(01)00142-X
[12]  Smith, C.C. (2011) A Screened Hydrogenic Model with Fine Structure Splitting. High Energy Density Physics, 7, 1-5. https://doi.org/10.1016/j.hedp.2010.11.001
[13]  Mendoza, M.A., Rubiano, J.G., Gil, J.M., Rodriguez, R., Florido, R., Martel, P. and Minguez, E. (2011) A New Set of Relativistic Screening Constants for the Screened Hydrogenic Model. High Energy Density Phys, 7, 169-179.
https://doi.org/10.1016/j.hedp.2011.04.006
[14]  Lanzini, F. and Di Rocco, H.O. (2015) Screening Parameters for the Relativistic Hydrogenic Model. High Energy Density Phys, 17, 240-247.
https://doi.org/10.1016/j.hedp.2015.08.002
[15]  Bethe, H.E. and Salpeter, E.E (2014) Quantum Mechanics of One- and Two-Electron Atoms. Martino Publishing, Mansfield Centre, Connecticut.
[16]  Mitsushima, M. (1970) Quantum Mechanics of Atomic Spectra and Atomic Structure. W.A. Benjamin, Inc., New York.
[17]  Snyder, R. (1971) A Formula for Relativistic Atomic Energies. Journal of Physics B: Atomic and Molecular Physics, 4, 1150-1162.
https://doi.org/10.1088/0022-3700/4/9/004
[18]  Snyder, R. (1972) A Formula for Relativistic Atomic Energies: II. Journal of Physics B: Atomic and Molecular Physics, 5, 934-942.
https://doi.org/10.1088/0022-3700/5/5/014
[19]  Kabir, P.K. and Salpeter, E.E. (1957) Radiative Corrections to the Ground-State Energy of the Helium Atom. Physical Review Journals, 108, 1256-1263.
https://doi.org/10.1103/PhysRev.108.1256
[20]  Garcia, J.D. and Mack, J.E. (1965) Energy Levels and Line Tables for One-Electron Atomic Spectra. Journal of the Optical Society of America, 55, 654-685.
https://doi.org/10.1364/JOSA.55.000654
[21]  Hartmann, H. and Clementi E. (1964) Relativistic Correction for Analytic Hartree-Fock Wave Functions. Physical Review Journals, 133, A1295-A1299.
https://doi.org/10.1103/PhysRev.133.A1295
[22]  Bashkin, S. and Stoner Jr., J. (1975) Atomic Energy Levels and Grotrian Diagrams (Hydrogen I-Phosphorus XV). Vol. 1, North-Holland Publishing Co., Amsterdam.
https://doi.org/10.1016/C2013-0-04477-5
[23]  Bashkin, S. and Stoner Jr., J. (1978) Atomic Energy Levels and Grotrian Diagrams (Sulfur-Titanium). Vol. 2, North-Holland Publishing Co., Amsterdam.
[24]  Veillard, A. and Clementi, E. (1968) Correlation Energy in Atomic Systems. V. Degeneracy Effects for the Second-Row Atoms. The Journal of Chemical Physics, 49, 2415-2421.
https://doi.org/10.1063/1.1670415
[25]  Nakashima, H. and Nakatsuji, H. (2007) Solving the Schrödinger Equation for Helium Atom and Its Isoelectronic Ions with the Free Iterative Complement Interaction (ICI) Method. The Journal of Chemical Physics, 127, Article ID: 224104.
https://doi.org/10.1063/1.2801981
[26]  Golden, L.B. (1978) Exact Slater Integrals. Computer Physics Communications, 14, 255-260. https://doi.org/10.1016/0010-4655(78)90018-8
[27]  Anno, T. and Teruya, H. (1989) Relativistic Effect on Total Energies for the Determination of Correlation Energies of Atoms from their Experimental Total Energies. The Journal of Chemical Physics, 91, 4738-4744. https://doi.org/10.1063/1.456763
[28]  Anno, T. and Teruya, H. (1992) Erratum: Relativistic Effect on Total Energies for the Determination of Correlation Energies of Atoms from their Experimental Total Energies. The Journal of Chemical Physics, 97, Article No. 2174.
https://doi.org/10.1063/1.463993

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