Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/36895
Title: Analytical evaluation of relativistic molecular integrals: III. Computation and results for molecular auxiliary functions
Authors: Bağcı, Ali
Hoggan, P.E.
Keywords: Multi-center integrals
Non-integer principal quantum numbers
Slater-type orbitals
Electronic structure
Quantum chemistry
Quantum theory
Analytical evaluation
Analytical method
Auxiliary functions
Electronic structure theory
Molecular integrals
Orbital parameters
Principal quantum numbers
Computation theory
Publisher: Springer Science and Business Media Deutschland GmbH
Abstract: This work describes the fully analytical method for the 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 (Bağcı and Hoggan in Phys Rev E 91(2):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. © 2020, Accademia Nazionale dei Lincei.
URI: https://hdl.handle.net/11499/36895
https://doi.org/10.1007/s12210-020-00953-3
ISSN: 2037-4631
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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