Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Ortho-normalized Slater-type Orbitals

  • Jee, Jong-Gi (Department of Chemistry, Teacher's College, Kyungpook National University)
  • Published : 1985.10.20
Download PDF
⟨ Previous Next ⟩

Abstract

Orthogonalized Slater-type orbitals and Ortho-normalized Slater-type orbitals were derived from the conventional Slater-type orbitals (STO's) by use of the continuous orthonormalizing which is expanded from the Schmidt's orthogonalizing procedure. These orbitals have the merits which STO's have not, such as; they are ortho-normalized each other and have the same numbers of the radial nodes that the real hydrogenlike wave functions do, so that they must be a good basis functions of LCAO MO procedures, i.e., the best approximate representation of SCF method.

Keywords

References

  1. Revs. Modern Phys. v.23 C.C.J. Roothaan
  2. J. Chem. Phys. v.36 Shavitt, I.;Karplus, M.
  3. Rev. Mod. Phys. v.32 J.M. Foster;S.F. Boys
  4. Acc. Chem. Res. v.3 J.A. Pople
  5. Progress in theoretical organic chemistry v.1 I.G. Csizmadia
  6. Quantum Chemistry and edition,Table 6.2 Ira N. Levine
  7. Acc. Chem. Res.Table XII-2 v.3 J.A. Pople
  8. Proc. Roy. Soc. v.A230 R.K. Nesbet
  9. Revs. Modern Phys. v.32 C.C.J. Roothaan
  10. J. Chem. Phys. v.34 C. Allen
  11. Phys. Rev. v.127 E. Clementi;Roothaan,C.C. J.;Yoshimine, M.
  12. Phys. Rev. v.36 J.C. Slater
  13. J. Chem. Phys. v.38 E. Clementi;D.L. Raimondi
  14. Progress in theoretical organic chemistry v.1 I.G. Csizmadia
  15. Proc. Roy. Soc. v.A254 S.F. Boys;I. Shavitt