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Register a new userNew complete orthonormal sets of exponential type orbitals in standard convention and their origin
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Authors
I. I. Guseinov
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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.
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The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations are expressed through the two-center overlap integrals between -orbitals. The general formulae obtained for the charge densities are utilized for the evaluation of arbitrary multicenter-multielectron integrals occurring when the complete orthonormal sets of exponential type orbitals are used as basis functions in the Hartree-Fock-Roothaan and explicitly correlated methods. The relationships for charge densities and multicenter-multielectron integrals obtained are valid for the arbitrary quantum numbers, screening constants and location of orbitals.
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.
By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two- and four-component spinor wave functions, and Slater spinor orbitals useful in the quantum-mechanical description of the spin- 1/2 particles by the quasirelativistic and Diracs relativistic equations are established in position, momentum and four-dimensional spaces. These function sets are expressed through the corresponding nonrelativistic orbitals. The analytical formulas for overlap integrals over four-component relativistic Slater spinor orbitals with the same screening constants in position space are also derived. The relations obtained in this study can be useful in the study of different problems arising in the quasirelativistic and relativistic quantum mechanics when the position, momentum and four dimensional spaces are employed.
By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two-and four-component spinor wave functions, and Slater spinor orbitals useful in the quantum-mechanical description of the spin - 1/2 particles by the quasirelativistic and relativistic equations are established in position, momentum and four-dimensional spaces. These function sets are expressed through the corresponding nonrelativistic orbitals. The analytical formulas for overlap integrals over four component relativistic Slater spinor orbitals with the same screening constants in position space are also derived. The relations obtained in this study can be useful in the study of different problems arising in the quasirelativistic and relativistic quantum mechanics when the position, momentum and four dimensional spaces are employed.
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 orbitals 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.
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