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Spin–orbit effects on magnetically induced current densities in the M 5 − ( M = N , P , As , Sb , Bi , Mc ) clusters
Author(s) -
AlvarezThon Luis,
InostrozaPino Natalia
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25170
Subject(s) - spin–orbit interaction , chemistry , aromaticity , relativistic quantum chemistry , hamiltonian (control theory) , coulomb , density functional theory , current density , orbit (dynamics) , spin (aerodynamics) , atomic physics , electron , computational chemistry , condensed matter physics , physics , molecule , quantum mechanics , thermodynamics , mathematical optimization , mathematics , organic chemistry , aerospace engineering , engineering
This study reports the spin–orbit effects on the aromaticity of theN 5 − ,P 5 − ,As 5 − ,Sb 5 − ,Bi 5 − , andMc 5 −anionic clusters via the magnetically induced current‐density method. All‐electron density functional theory (DFT) calculations were carried out using the four‐component Dirac‐Coulomb (DC) hamiltonian, including scalar and spin–orbit relativistic effects. The magnetic index of aromaticity was calculated by numerical integration over the current flow between two atoms in the pentagonal ring. These values were compared to the spin‐free values (spin–orbit coupling switched off), in order to assess the spin–orbit effect on aromaticity. It was found that in the heavy anions,Bi 5 −andMc 5 − , there is a significant influence of the spin–orbit coupling. © 2018 Wiley Periodicals, Inc.