In this study, the one-center expansion formulas in terms of complete orthonormal sets of -exponential type orbitals (-ETOs,) are established for the Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials (CIPs) of inte
ger and noninteger indices. These relations are used in obtaining the unsymmetrical and symmetrical one-range addition theorems for STOs and Coulomb-Yukawa like CIPs. The final results are especially useful in the calculations of multicenter multielectron integrals of STOs and CIPs occurring when Hartree-Fock-Roothaan (HFR) and explicitly correlated method are employed.
In standard convention, the new complete orthonrmal sets of exponential type orbitals (ETOs) are introduced as functions of the complex or real spherical harmonics and modified and -generalized Laguerre polynomials (MPLs and GLPs), where, and is the
noninteger or integer (for) frictional quantum number. It is shown that the origin of the ETOs, MLPs and GLPs is the self-frictional quantum forces which are analog of radiation damping or self-frictional forces introduced by Lorentz in classical electrodynamics. The relations for the quantum self-frictional potentials in terms of ETOs, MLPs and GLPs, respectively, are established. We note that, in the case of disappearing frictional forces, the ETOs are reduces to the oringers wave functions for the hydrogen-like atoms in standard convention and, therefore, become the noncomplete.
The 2(2s+1)-component relativistic basis spinors for the arbitrary spin particles are established in position, momentum and four-dimensional spaces, where s=0,1 / 2,1, 3 / 2, 2, ... . These spinors for integral- and half-integral spins are reduced to
the independent sets of one- and twocomponent spinors, respectively. Relations presented in this study can be useful in the linear combination of atomic orbitals approximation for the solution of generalized Dirac equation of arbitrary spin particles introduced by the author when the orthogonal basis sets of relativistic exponential type spinor wave functions and Slater type spinor orbitals in position, momentum and four -dimensional spaces are employed.
Using condition of relativistic invariance, group theory and Clifford algebra the component Lorentz invariance generalized Dirac equation for a particle with arbitrary mass and spin is suggested, where In the case of half-integral spin particles, thi
s equation is reduced to the sets of two-component independent matrix equations. It is shown that the relativistic scalar and integral spin particles are described by component equation.
The new complete orthonormal sets of -Laguerre type polynomials (-LTP,) are suggested. Using Schrodinger equation for complete orthonormal sets of -exponential type orbitals (-ETO) introduced by the author, it is shown that the origin of these polyno
mials is the centrally symmetric potential which contains the core attraction potential and the quantum frictional potential of the field produced by the particle itself. The quantum frictional forces are the analog of radiation damping or frictional forces suggested by Lorentz in classical electrodynamics. The new -LTP are complete without the inclusion of the continuum states of hydrogen like atoms. It is shown that the nonstandard and standard conventions of -LTP and their weight functions are the same. As an application, the sets of infinite expansion formulas in terms of -LTP and L-Generalized Laguerre polynomials (L-GLP) for atomic nuclear attraction integrals of Slater type orbitals (STO) and Coulomb-Yukawa like correlated interaction potentials (CIP) with integer and noninteger indices are obtained. The arrange and rearranged power series of a general power function are also investigated. The convergence of these series is tested by calculating concrete cases for arbitrary values of parameters of orbitals and power function.
Three-center nuclear attraction integrals with Slater type orbitals (STOs) appearing in the Hartree-Fock-Roothaan (HFR) equations for molecules are evaluated using one-range addition theorems of STOs obtained from the use of complete orthonormal sets
of -exponential type orbitals (-ETOs), where . These integrals are investigated for the determination of the best with respect to the convergence and accuracy of series expansion relations. It is shown that the best values are obtained for . The convergence of three-center nuclear attraction integrals with respect to the indices for is presented. The final results are expressed through the overlap integrals of STOs containing . The hermitian properties of three-center nuclear attraction integrals are also investigated. The algorithm described in this work is valid for the arbitrary values of, and quantum numbers, screening constants and location of orbitals. The convergence and accuracy of series are tested by calculating concrete cases. It should be noted that the theory of three-center nuclear attraction integrals presented in this work is the extension of method described in our previous paper for to the case of (I.I. Guseinov, N. Seckin Gorgun and N. Zaim, Chin. Phys. B 19 (2010) 043101-1-043101-5).
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can be useful
in the study of different quantum mechanical problems in both the theory and practice of calculations dealing with atoms, molecules, nuclei and solids when the integer and noninteger n complex and real atomic orbitals basis sets are emploed. This work presented the development of our previous paper (I.I. Guseinov, Phys. Rev. A, 32 (1985) 1864).
The analytical relations in position, momentum and four-dimensional spaces are established for the expansion and one-range addition theorems of relativistic complete orthonormal sets of exponential type spinor wave functions and Slater spinor orbital
s of arbitrary half-integral spin. These theorems are expressed through the corresponding nonrelativistic expansion and one-range addition theorems of the spin-0 particles introduced by the author. The expansion and one-range addition theorems derived are especially useful for the computation of multicenter integrals over exponential type spinor orbitals arising in the generalized relativistic Dirac-Hartree-Fock-Roothaan theory when the position, momentum and four-dimensional spaces are employed.
Using the complete orthonormal sets of radial parts of nonrelativitistic exponential type orbitals (2,1, 0, 1, 2, ...) and spinor type tensor spherical harmonics of rank s the new formulae for the 2(2s+1)-component relativistic spinors useful in the
quantum mechanical description of the arbitrary half-integral spin particles by the generalized Dirac equation introduced by the author are established in position, momentum and four-dimensional spaces, where 1/ 2, 3 / 2, 5 / 2, ... s = . These spinors are complete without the inclusion of the continuum. The 2(2s+1)component spinors obtained are reduced to the independent sets of two-component spinors defined as a product of complete orthonormal sets of radial parts of orbitals and twocomponent spinor type tensor spherical harmonics. We notice that the new idea presented in this work is the unified treatment of half-integral spin and scalar particles in position, momentum and four-dimensional spaces. Relations presented in this study can be useful in the linear combination of atomic orbitals approximation for the solution of different problems arising in the relativistic quantum mechanics when the orthonormal basis sets of relativistic exponential type spinor wave functions and Slater type spinor orbitals in position, momentum and four -dimensional spaces are employed.
Using one-range addition theorems for noninteger n Slater type orbitals and Coulomb-Yukawa like correlated interaction potentials with noninteger indices obtained by the author with the help of complete orthonormal sets of exponential type orbitals,
the series of expansion formulas are established for the potential produced by molecule, and the potential energy of interaction between molecules through the radius vectors of nuclei of molecules, and the linear combination coefficients of molecular orbitals. The formulae obtained are useful especially for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the Hartree-Fock-Roothaan and explicitly correlated methods are employed. The relationships obtained are valid for the arbitrary values of indices and screening constants of orbitals and correlated interaction potentials.
