CALCULATION OF THE BINDING AND FIRST IONIZATION ENERGIES BY THE USE OF NON-INTEGER SLATER TYPE ORBITALS WITH MODIFIED DOUBLE HYPERBOLIC COSINE FUNCTIONS

Ertürk M., Coşkun M.

TÜRK FİZİK DERNEĞİ 38. ULUSLARARASI FİZİK KONGRESİ, Muğla, Turkey, 31 August - 04 September 2022, pp.80

  • Publication Type: Conference Paper / Summary Text
  • City: Muğla
  • Country: Turkey
  • Page Numbers: pp.80
  • Çanakkale Onsekiz Mart University Affiliated: Yes

Abstract

By the use of new radial basis functions constructed from non-integer Slater type orbitals with modified double hyperbolic cosine functions (NISTO-MDHC), Hartree-Fock(HFR) calculations have been performed to the analyze both binding and first ionizations energies (BEs and IEs) in LCAO approach for some light atoms, from atomic number Z=5 to Z=10. The results obtained then compared with the experimental values. We observed that the accuracy of NISTO-MDHC basis sets constructed in this study are satisfy the reliability and validity criteria (with a range of 0.027 to 0.13 Rydberg unit for BEs and with a range of 0.84 to 1.51 Rydberg unit for IEs). Keywords : Binding energy, Ionization energy, Hartree-Fock method, Slater type orbitals This work was financially supported by the Research Fund of the Çanakkale Onsekiz Mart University, project number: FHD-2022-3958.