Analytical evaluation of relativistic molecular integrals. III. Computation and results for molecular auxiliary functions

2020/03/27 by A. Bagci, Bagci, A., P. E. Hoggan +1 · 1 citation
Mathematics · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Iterative Methods for Nonlinear Equations #Mathematical functions and polynomials #Quantum Mechanics and Non-Hermitian Physics

paper · pdf · doi:10.48550/arxiv.2003.13535

openalex publication_date 2020/03/27 · openalex created_date 2023/01/06 · openalex updated_date 2026/07/28

Abstract

This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary functions derived in our previous paper [Phys. Rev. E 91, 023303 (2015)]. The procedure for computation of the molecular auxiliary functions is detailed. It applies both in relativistic and non-relativistic electronic structure theory. It is capable of yielding highly accurate molecular integrals for all ranges of orbital parameters and quantum numbers.

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• Complete and Orthonormal Sets of Exponential-type Orbitals with non-integer quantum numbers. On the results for many-electron atoms using Roothaan's LCAO method

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