Use of noninteger n-generalized exponential type orbitals with hyperbolic cosine in atomic calculations


Guseinov I. I. , Erturk M.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, cilt.112, ss.1559-1565, 2012 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 112 Konu: 6
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1002/qua.23133
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Sayfa Sayıları: ss.1559-1565

Özet

The efficiency of noninteger n-generalized exponential type orbitals (NGETO) rn*-1 e?-? r?mu with hyperbolic cosine (HC) cosh (beta r mu) as radial basis functions in atomic ground state total energy calculations is studied. By the use of these functions, the combined Hartree-Fock-Roothaan calculations have been performed for some closed and open shell neutral atoms and their anions and cations with Z = 21. The performance of new basis functions within the minimal basis framework has been compared with numerical Hartree-Fock (NHF) results. Our total energy values are significantly close to NHF results. The presented minimal basis total energies obtained from the noninteger NGETO with HC are notably better than minimal basis functions total energies previously reported in the literature. It is found that the accuracy of new noninteger NGETO with HC almost correspond to the accuracy of the conventional double-zeta functions. All the nonlinear parameters are fully optimized. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012