The use of Slater-type spinor orbitals in algebraic solution of two-center Dirac equation

Abstract

The use of Slater-type spinor orbitals in algebraic solution of the Dirac equation is investigated. The one- and two-center integrals constitute the matrix elements arising in generalized eigenvalue equation for one-electron atoms and molecules are evaluated over Slater-type spinor orbitals via ellipsoidal coordinates. These integrals are calculated through numerical global-adaptive method with Gauss-Kronrod numerical integration extension. The calculations are performed for electronic structure of ground and excited states of one-electron atoms and diatomic molecules. The screening constants are allowed to be variationally optimum values for given nuclear separation. The obtained results are compaired with the results those found in the literature. The procedures discussed in this work are capable of yielding highly accurate relativistic two-center one-electron integrals for all ranges of orbital parameters. Besides provides an efficient way to overcome the problems that arise in relativistic calculations.

Number of pages is 10 with 3 tables and 1 figure

References in corpus (9)

• Muonic hydrogen and the proton radius puzzle
• Spectral Pollution and How to Avoid It (With Applications to Dirac and Periodic Schrödinger Operators)
• Dirac Hamiltonian with superstrong Coulomb field
• Recurrence and differential relations for spherical spinors
• Quasi-exact solvability of Dirac equation with Lorentz scalar potential
• Numerical solution of the time-independent Dirac equation for diatomic molecules: B-splines without spurious states
• On the Analyticity of Laguerre Series
• Black-hole concept of a point-like nucleus with supercritical charge
• Benchmark values for molecular three-center integrals arising in the Dirac equation

Cited by in corpus (4)

• Analytical evaluation of relativistic molecular integrals. II. Computational aspect for relativistic molecular auxiliary functions
• Benchmark values for molecular three-center integrals arising in the Dirac equation
• JRAF: A Julia Package for Computation of the Relativistic Molecular Auxiliary Functions
• Analytical evaluation of relativistic molecular integrals. I. Auxiliary functions