Literature DB >> 12750966

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

Israfil Guseinov1.   

Abstract

By the use of complete orthonormal sets of psi(alpha)-ETOs (alpha=1, 0, m1, m2,...) 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 (2hthN) 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.

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Year:  2003        PMID: 12750966     DOI: 10.1007/s00894-003-0134-0

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  1 in total

1.  Evaluation of some integrals for the atomic three-electron problem using convergence accelerators.

Authors: 
Journal:  Phys Rev A       Date:  1994-03       Impact factor: 3.140

  1 in total
  3 in total

1.  Computation of multicenter overlap integrals with Slater-type orbitals using psi(alpha)-ETOs.

Authors:  Israfil Guseinov; Ramazan Aydin; Bahtiyar Mamedov
Journal:  J Mol Model       Date:  2003-09-04       Impact factor: 1.810

2.  One-range addition theorems for derivatives of Slater-type orbitals.

Authors:  Israfil Guseinov
Journal:  J Mol Model       Date:  2004-03-17       Impact factor: 1.810

3.  Addition theorems for Slater-type orbitals in momentum space and their application to three-center overlap integrals.

Authors:  Israfil I Guseinov
Journal:  J Mol Model       Date:  2005-01-25       Impact factor: 1.810

  3 in total

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