Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

Handle URI:
http://hdl.handle.net/10754/563572
Title:
Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points
Authors:
Bučinský, Lukáš; Kucková, Lenka; Malček, Michal; Kožíšek, Jozef; Biskupič, Stanislav; Jayatilaka, Dylan; Büchel, Gabriel E. ( 0000-0002-5055-7099 ) ; Arion, Vladimir B.
Abstract:
The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
Elsevier BV
Journal:
Chemical Physics
Issue Date:
Jun-2014
DOI:
10.1016/j.chemphys.2014.04.013
Type:
Article
ISSN:
03010104
Sponsors:
The financial support was obtained from APVV (Contract No. APVV-0202-10) and VEGA (Contract No. 1/0327/12). We would like to thank to ARC and CNRS for funding. We are grateful to the HPC center at the Slovak University of Technology in Bratislava, which is a part of the Slovak Infrastructure of High Performance Computing (SIVVP project, ITMS code 26230120002, funded by the European Regional Development Funds), for the computational time and resources made available.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorBučinský, Lukášen
dc.contributor.authorKucková, Lenkaen
dc.contributor.authorMalček, Michalen
dc.contributor.authorKožíšek, Jozefen
dc.contributor.authorBiskupič, Stanislaven
dc.contributor.authorJayatilaka, Dylanen
dc.contributor.authorBüchel, Gabriel E.en
dc.contributor.authorArion, Vladimir B.en
dc.date.accessioned2015-08-03T11:54:45Zen
dc.date.available2015-08-03T11:54:45Zen
dc.date.issued2014-06en
dc.identifier.issn03010104en
dc.identifier.doi10.1016/j.chemphys.2014.04.013en
dc.identifier.urihttp://hdl.handle.net/10754/563572en
dc.description.abstractThe change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.en
dc.description.sponsorshipThe financial support was obtained from APVV (Contract No. APVV-0202-10) and VEGA (Contract No. 1/0327/12). We would like to thank to ARC and CNRS for funding. We are grateful to the HPC center at the Slovak University of Technology in Bratislava, which is a part of the Slovak Infrastructure of High Performance Computing (SIVVP project, ITMS code 26230120002, funded by the European Regional Development Funds), for the computational time and resources made available.en
dc.publisherElsevier BVen
dc.subject2-Componenten
dc.subjectBond critical pointen
dc.subjectElectron densityen
dc.subjectLaplacianen
dc.subjectPicture change erroren
dc.titlePicture change error in quasirelativistic electron/spin density, Laplacian and bond critical pointsen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalChemical Physicsen
dc.contributor.institutionSlovak University of Technology, FCHPT, Institute of Physical Chemistry and Chemical Physics, Radlinskeho 9, Bratislava SK-812 37, Slovakiaen
dc.contributor.institutionUniversity of Western Australia, Department of Chemistry, 35 Stirling Hwy, Crawley, WA 6009, Australiaen
dc.contributor.institutionUniversity of Vienna, Institute of Inorganic Chemistry, Währinger Str. 42, A-1090 Vienna, Austriaen
kaust.authorBüchel, Gabriel E.en
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