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Autor:
I.I. Guseinov, Bahtiyar A. Mamedov
Publikováno v:
Journal of Molecular Structure. 1080:24-29
This paper is devoted to examine a physical nature of quantum self-frictional atomic potentials and nuclear attraction forces. Using analytical formulas for the L ( p l ∗ ) -generalized Laguerre polynomials ( L ( p l ∗ ) -GLPs) and ψ ( p l ∗ )
Publikováno v:
Molecular Physics. 112:35-40
The complete orthonormal sets of -exponential type orbitals (-ETOs) in LCAO approximation are investigated for the determination of the optimal values of integer α (− ∞ < α ⩽ 2) and non-integer α* (− ∞ < α* < 3) by minimising the total
Autor:
I.I. Guseinov, Bahtiyar A. Mamedov
Publikováno v:
Radiation Physics and Chemistry. 81:776-779
A new method is proposed for evaluating electric multipole transition radial (EMTR) matrix elements of the hydrogen-like atoms using the expansion formulae suggested by one of the authors for the radial parts of ψ α -exponential type orbitals ( ψ
Publikováno v:
Philosophical Magazine. 92:2375-2381
Analytical relations are derived for two-center overlap integrals over the basis set of 2(2s + 1)-component Slater-type spinor orbitals, which can be used for the solution of generalized Dirac equation, introduced by one of the authors, in the linear
Autor:
I.I. Guseinov, M. Erturk
Publikováno v:
International Journal of Quantum Chemistry. 112:1559-1565
The efficiency of noninteger n-generalized exponential type orbitals (NGETO) rn*−1e with hyperbolic cosine (HC) cosh (βrμ) as radial basis functions in atomic ground state total energy calculations is studied. By the use of these functions, the c
Autor:
I.I. Guseinov, B.A. Mamedov
Publikováno v:
Chemical Physics Letters. 501:594-597
The formulae at Hartree–Fock level are derived for the energy of Coulomb interaction between molecules containing any number of closed and open shells. These formulae are expressed in terms of linear combination coefficients of molecular orbitals a
Autor:
E. Sahin, I.I. Guseinov
Publikováno v:
Journal of Molecular Modeling. 17:851-856
By the use of ellipsoidal coordinates, the two-center Coulomb and hybrid integrals over complete orthonormal sets of $$ {\Psi^{\rm{\alpha }}} - {\hbox{exponential}} $$ type orbitals arising in ab initio calculations of molecules are evaluated, where
Autor:
I.I. Guseinov
Publikováno v:
Bulletin of the Korean Chemical Society. 30:2617-2620
Using Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of ψ α ‒exponential type orbitals and linear
Autor:
I.I. Guseinov
Publikováno v:
Physics Letters A. 373:2178-2181
Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the 2 ( 2 s + 1 ) -component relativistic tenso