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Toplam kayıt 7, listelenen: 1-7
On the Calculation of Arbitrary Multielectron Molecular Integrals over Slater-Type Orbitals Using Recurrence Relations for Overlap Integrals I. Single-Center Expansion Method
(John Wiley and Sons Inc., 2000)
The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely ...
Calculation of three-center electric and magnetic multipole moment integrals using translation formulas for Slater-type orbitals
(Springer-Verlag, 2000)
By the use of translation formulas for the expansion of Slater-type orbitals (STOs) in terms of STOs at a new origin, three-center electric and magnetic multipole moment integrals are expressed in terms of two-center ...
Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics
(Springer-Verlag, 2000)
Using translation and rotation formulas for spherical harmonics the finite sums through the basic overlap integrals and spherical harmonics are derived for the arbitrary overlap integrals over Slater-type orbitals (STOs). ...
Computation of molecular integrals over Slater-type orbitals. III. Calculation of multicenter nuclear-attraction integrals using recurrence relations for overlap integrals
(Elsevier Science Bv, 2000)
Using recurrence relations for basic overlap integrals two- and three-center nuclear-attraction integrals are calculated for extremely large quantum numbers. The accuracy of the results is quite high for the principal ...
Computation of molecular integrals over Slater-type orbitals. IV. Calculation of multicenter electron-repulsion integrals using recurrence relations for overlap integrals
(Elsevier Science Bv, 2000)
Using formulas given by one of the authors [I.I. Guseinov, J. Mel. Struct. (Theochem) 417 (1997) 117], the multicenter electron-repulsion integrals with the arbitrary location and screening constants of Slater-type orbitals ...
Calculation of electric multipole moment integrals using translation formulas for Slater-type orbitals
(Huazhong Univ Sci Tech Press, 2000)
Using translation formulas for Slater-type orbitals the infinite series through the overlap integrals are derived for the electric multipole moment integrals. By the use of the derived expressions the electric multipole ...
Calculation of arbitrary overlap integrals over type orbitals using basic overlap integrals
(Huazhong Univ Sci Tech Press, 2000)
The recurrence relations are presented for the calculation of basic overlap integrals, by making use of which other overlap integrals are calculated analytically. These recurrence relations are especially useful for the ...