Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

Persistent Link:
http://hdl.handle.net/10150/617403
Title:
Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers
Author:
Stanke, Monika; Palikot, Ewa; Adamowicz, Ludwik
Affiliation:
Univ Arizona, Dept Chem & Biochem; Univ Arizona, Dept Phys
Issue Date:
2016-05-07
Publisher:
AMER INST PHYSICS
Citation:
Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers 2016, 144 (17):174101 The Journal of Chemical Physics
Journal:
The Journal of Chemical Physics
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:
Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H-2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons. Published by AIP Publishing.
Note:
Published online 02 May 2016. 12 month embargo.
ISSN:
0021-9606; 1089-7690
DOI:
10.1063/1.4947553
Version:
Final published version
Sponsors:
Polish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]
Additional Links:
http://scitation.aip.org/content/aip/journal/jcp/144/17/10.1063/1.4947553

Full metadata record

DC FieldValue Language
dc.contributor.authorStanke, Monikaen
dc.contributor.authorPalikot, Ewaen
dc.contributor.authorAdamowicz, Ludwiken
dc.date.accessioned2016-07-23T00:29:04Z-
dc.date.available2016-07-23T00:29:04Z-
dc.date.issued2016-05-07-
dc.identifier.citationAlgorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers 2016, 144 (17):174101 The Journal of Chemical Physicsen
dc.identifier.issn0021-9606-
dc.identifier.issn1089-7690-
dc.identifier.doi10.1063/1.4947553-
dc.identifier.urihttp://hdl.handle.net/10150/617403-
dc.description.abstractAlgorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H-2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons. Published by AIP Publishing.en
dc.description.sponsorshipPolish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]en
dc.language.isoenen
dc.publisherAMER INST PHYSICSen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jcp/144/17/10.1063/1.4947553en
dc.titleAlgorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centersen
dc.typeArticleen
dc.contributor.departmentUniv Arizona, Dept Chem & Biochemen
dc.contributor.departmentUniv Arizona, Dept Physen
dc.identifier.journalThe Journal of Chemical Physicsen
dc.description.notePublished online 02 May 2016. 12 month embargo.en
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
dc.contributor.institutionInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudzia̧dzka 5, Toruń, PL 87-100, Poland-
dc.contributor.institutionInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University, ul. Grudzia̧dzka 5, Toruń, PL 87-100, Poland-
dc.contributor.institutionDepartment of Chemistry and Biochemistry and Department of Physics, University of Arizona, Tucson, Arizona 85721, USA-
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