Application of Combined Hartree-Fock-Roothaan Theory to Isoelectronic Series of Atoms Using Noninteger n-Generalized Exponential Type Orbitals

Guseinov I. I., Erturk M.

MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, cilt.61, sa.3, ss.603-613, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 61 Sayı: 3
  • Basım Tarihi: 2009
  • Dergi Adı: MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.603-613
  • Çanakkale Onsekiz Mart Üniversitesi Adresli: Evet

Özet

We investigate the efficiency of noninteger n-generalized exponential type orbitals in energy calculations of isoelectronic series of atoms from Be to Ne and K [Ar]4s(0)3d(1) (2D) and Cr+ [Ar]4s(0) 3d(5) (6S) using combined Hartree-Fock-Roothaan theory. The results of calculations are compared with the values obtained in literature. All of the nonlinear parameters are fully optimized. It is shown that the use of noninteger n-generalized exponential type orbitals in atomic electronic structure calculations gives the superior agreement with numerical Hartree-Fock calculations. The minimum energy error, which is 0.00204432 Hartree, is observed for the neutral Be atom with respect to corresponding numerical Hartree-Fock result.