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

Research output: Contribution to journalArticlepeer-review

9 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 languageEnglish (US)
Pages (from-to)37-47
Number of pages11
JournalChemical Physics
Volume438
DOIs
StatePublished - Jun 2014

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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