Evaluation of expansion coefficients for translation of slater-type orbitals using complete orthonormal sets of exponential-type functions


Guseinov I.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, cilt.81, ss.126-129, 2001 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 81 Konu: 2
  • Basım Tarihi: 2001
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Sayfa Sayıları: ss.126-129

Özet

By the use of exponential-type functions (ETFs) the simpler formulas for the expansion of Slater-type orbitals (STOs) in terms of STOs at a displaced center are derived. The expansion coefficients for translation of STOs are presented by a linear combination of overlap integrals. The final results are of a simple structure and are, therefore, especially useful for machine computations of arbitrary multielectron multicenter molecular integrals over STOs that arise in the Hartree-Fock-Roothaan approximation and also in the Hylleraas correlated wave function method for the determination of arbitrary multielectron properties of atoms and molecules. (C) 2001 John Wiley & Sons, Inc.