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

Lukáš Bučinský; Lenka Kucková; Michal Malček; Jozef Kožíšek; Stanislav Biskupič; Dylan Jayatilaka; Gabriel E. Büchel; Vladimir B. Arion

doi:10.1016/j.chemphys.2014.04.013

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

Lukáš Bučinský, Lenka Kucková, Michal Malček, Jozef Kožíšek, Stanislav Biskupič, Dylan Jayatilaka, Gabriel E. Büchel, Vladimir B. Arion

Physical Sciences and Engineering

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

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.

Original language	English (US)
Pages (from-to)	37-47
Number of pages	11
Journal	Chemical Physics
Volume	438
DOIs	https://doi.org/10.1016/j.chemphys.2014.04.013
State	Published - Jun 2014

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.chemphys.2014.04.013

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@article{7d475adf452e4abc9fb77173512605ae,

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

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.{\textcopyright}2014 Elsevier B.V. All rights reserved.",

author = "Luk{\'a}{\v s} Bu{\v c}insk{\'y} and Lenka Kuckov{\'a} and Michal Mal{\v c}ek and Jozef Ko{\v z}{\'i}{\v s}ek and Stanislav Biskupi{\v c} and Dylan Jayatilaka and B{\"u}chel, {Gabriel E.} and Arion, {Vladimir B.}",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.",

year = "2014",

month = jun,

doi = "10.1016/j.chemphys.2014.04.013",

language = "English (US)",

volume = "438",

pages = "37--47",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

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AU - Bučinský, Lukáš

AU - Kucková, Lenka

AU - Malček, Michal

AU - Kožíšek, Jozef

AU - Biskupič, Stanislav

AU - Jayatilaka, Dylan

AU - Büchel, Gabriel E.

AU - Arion, Vladimir B.

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.

PY - 2014/6

Y1 - 2014/6

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/563572

UR - https://linkinghub.elsevier.com/retrieve/pii/S0301010414001281

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U2 - 10.1016/j.chemphys.2014.04.013

DO - 10.1016/j.chemphys.2014.04.013

M3 - Article

SN - 0301-0104

VL - 438

SP - 37

EP - 47

JO - Chemical Physics

JF - Chemical Physics

ER -

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

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