Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of Ψα-exponential type orbitals(α = 1,0,1,2,...),this paper presents the sets of series expansion relations for multicentre nuclear attraction integrals over Slater-type orbitals arising in Hartree-Fock-Roothaan equations for molecules.The final results are expressed through multicentre charge density expansion coefficients and basic integrals.The convergence of the series is tested by calculating concrete cases for arbitrary values of parameters of orbitals.     

Unified treatment of complete orthonormal sets for wave functions, and Slater orbitals of particles with arbitrary spin in coordinate, momentum and four-dimensional spaces

The new analytical relations of complete orthonormal sets for the tensor wave functions and the tensor Slater orbitals of particles with arbitrary spin in coordinate, momentum and four-dimensional spaces are derived using the properties of tensor spherical harmonics and complete orthonormal scalar basis sets of ψα-exponential type orbitals, ?α-momentum space orbitals and zα-hyperspherical harmonics introduced by the author for particles with spin s=0, where the . All of the tensor wave functions obtained are complete without the inclusion of the continuum and, therefore, their group of transformations is the four-dimensional rotation group O(4). The analytical formulas in coordinate space are also derived for the overlap integrals over tensor Slater orbitals with the same screening constant. We notice that the new idea presented in this work is the combination of tensor spherical harmonics of rank s with complete orthonormal scalar sets for radial parts of ψα-, ?α- and zα-orbitals, where .     

Theory of complete orthonormal sets of relativistic tensor wave functions and Slater tensor orbitals of particles with arbitrary spin in position, momentum and four-dimensional spaces

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(2s+1)-component relativistic tensor wave functions and Slater tensor orbitals in position, momentum and four-dimensional spaces are derived, where s=1/2,1,3/2,2,… . The relativistic tensor function sets are expressed through the corresponding nonrelativistic and quasirelativistic orbitals. The analytical formulas for overlap integrals over relativistic Slater tensor orbitals in position space are also derived.