Leading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions

Persistent Link:
http://hdl.handle.net/10150/626574
Title:
Leading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions
Author:
Stanke, Monika; Bralin, Amir; Bubin, Sergiy; Adamowicz, Ludwik
Affiliation:
Univ Arizona, Dept Chem & Biochem; Univ Arizona, Dept Phys
Issue Date:
2018-01-25
Publisher:
AMER PHYSICAL SOC
Citation:
Leading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions 2018, 97 (1) Physical Review A
Journal:
Physical Review A
Rights:
©2018 American Physical Society
Collection Information:
This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
Abstract:
In this work we report progress in the development and implementation of quantum-mechanical methods for calculating bound ground and excited states of small atomic systems. The work concerns singlet states with the L = 1 total orbital angular momentum (P states). The method is based on the finite-nuclear-mass (non-Born-Oppenheimer; non-BO) approach and the use of all-particle explicitly correlated Gaussian functions for expanding the nonrelativistic wave function of the system. The development presented here includes derivation and implementation of algorithms for calculating the leading relativistic corrections for singlet states. The corrections are determined in the framework of the perturbation theory as expectation values of the corresponding effective operators using the non-BO wave functions. The method is tested in the calculations of the ten lowest P-1 states of the helium atom and the four lowest P-1 states of the beryllium atom.
ISSN:
2469-9926; 2469-9934
DOI:
10.1103/PhysRevA.97.012513
Version:
Final published version
Sponsors:
Polish National Science Centre [DEC-2013/10/E/ST4/00033]; Ministry of Education and Science of Kazakhstan; NSF [1228509]
Additional Links:
https://link.aps.org/doi/10.1103/PhysRevA.97.012513

Full metadata record

DC FieldValue Language
dc.contributor.authorStanke, Monikaen
dc.contributor.authorBralin, Amiren
dc.contributor.authorBubin, Sergiyen
dc.contributor.authorAdamowicz, Ludwiken
dc.date.accessioned2018-02-12T21:39:57Z-
dc.date.available2018-02-12T21:39:57Z-
dc.date.issued2018-01-25-
dc.identifier.citationLeading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions 2018, 97 (1) Physical Review Aen
dc.identifier.issn2469-9926-
dc.identifier.issn2469-9934-
dc.identifier.doi10.1103/PhysRevA.97.012513-
dc.identifier.urihttp://hdl.handle.net/10150/626574-
dc.description.abstractIn this work we report progress in the development and implementation of quantum-mechanical methods for calculating bound ground and excited states of small atomic systems. The work concerns singlet states with the L = 1 total orbital angular momentum (P states). The method is based on the finite-nuclear-mass (non-Born-Oppenheimer; non-BO) approach and the use of all-particle explicitly correlated Gaussian functions for expanding the nonrelativistic wave function of the system. The development presented here includes derivation and implementation of algorithms for calculating the leading relativistic corrections for singlet states. The corrections are determined in the framework of the perturbation theory as expectation values of the corresponding effective operators using the non-BO wave functions. The method is tested in the calculations of the ten lowest P-1 states of the helium atom and the four lowest P-1 states of the beryllium atom.en
dc.description.sponsorshipPolish National Science Centre [DEC-2013/10/E/ST4/00033]; Ministry of Education and Science of Kazakhstan; NSF [1228509]en
dc.language.isoenen
dc.publisherAMER PHYSICAL SOCen
dc.relation.urlhttps://link.aps.org/doi/10.1103/PhysRevA.97.012513en
dc.rights©2018 American Physical Societyen
dc.titleLeading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functionsen
dc.typeArticleen
dc.contributor.departmentUniv Arizona, Dept Chem & Biochemen
dc.contributor.departmentUniv Arizona, Dept Physen
dc.identifier.journalPhysical Review Aen
dc.description.collectioninformationThis item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.en
dc.eprint.versionFinal published versionen
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