Addition theorems for Slater-type orbitals and their application to multicenter multielectron integrals of central and noncentral interaction potentials


Guseinov I.

JOURNAL OF MOLECULAR MODELING, cilt.9, ss.190-194, 2003 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 9 Konu: 3
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1007/s00894-003-0134-0
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Sayfa Sayıları: ss.190-194

Özet

By the use of complete orthonormal sets of psi(alpha)-ETOs ( alpha= 1, 0, -1, -2,...) introduced by the author, new addition theorems are derived for STOs and arbitrary central and noncentral interaction potentials (CIPs and NCIPs). The expansion coefficients in these addition theorems are expressed through the Gaunt and Gegenbauer coefficients. Using the addition theorems obtained for STOs and potentials, general formulae in terms of three-center overlap integrals are established for the multicenter t-electron integrals of CIPs and NCIPs that arise in the solution of the N-electron atomic and molecular problem ( 2less than or equal totless than or equal toN) when a Hylleraas approximation in Hartree-Fock-Roothaan theory is employed. With the help of expansion formulae for translation of STOs, the three-center overlap integrals are expressed through the two-center overlap integrals. The formulae obtained are valid for arbitrary quantum numbers, screening constants and location of orbitals.