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    Öğe
    Application of combined open shell Hartree-Fook-Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals
    (Springer, 2010) Guseinov, Israfil Isa; Mamedov, B. A.; Andic, Z.
    We study the efficiency of symmetrical one-range addition theorems for Slater type orbitals which are used in the calculation of multicenter integrals arising in the combined open shell Hartree-Fook-Roothaan equations for molecules. As an example of application, the calculations are performed for the ground state of electronic configuration of molecules NH3 and CH2 that have the closed and open shells, respectively. The results of computer calculations for the orbital and total energies (in a.u.), and linear combination coefficients for symmetrical molecular orbitals are presented.
  • [ X ]
    Öğe
    Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination
    (Springer, 2009) Guseinov, Israfil Isa; Mamedov, B. A.; Andic, Z.; Cicek, S.
    In this work, the applicability of the unsymmetrical one-range addition theorems obtained from the use of complete orthonormal sets of I(alpha)-exponential type orbitals (I(alpha)-ETOs, where alpha = 1, 0, - 1, - 2, ...) to the study of electronic structure of molecules is demonstrated using minimal basis sets of Slater type orbitals (STOs). As an example of application of unsymmetrical one-range addition expansion method to evaluate the multicenter electronic integrals, the calculation has been performed for the ground state of BH (3) molecule. The results of computer calculations for the orbital and total energies, and linear combination coefficients of symmetrized molecular orbitals are presented.