The gauge including magnetically induced current method

Heike Fliegl, Stefan Taubert, Olli Lehtonen, Dage Sundholm

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Sammanfattning

An overview of applications of the recently developed gauge including magnetically induced current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically induced current densities in molecules. It provides detailed information
about electron delocalization, aromatic character, and current pathways in molecules. The method has been employed in aromaticity studies on hydrocarbons, complex multi-ring organic nanorings, M¨obius twisted molecules, inorganic and all-metal molecular rings and open-shell species. Recent studies on hydrogen-bonded molecules indicate that GIMIC can also be used to estimate hydrogen-bond strengths without fragmentation of the system. Preliminary results are presented on the applicability of GIMIC for investigating current transport in molecules attached to clusters simulating molecular conductivity measurements. Advantages and limitations of the GIMIC method are reviewed and discussed.
Originalspråkengelska
TidskriftPhysical Chemistry Chemical Physics
Volym13
Nummer46
Sidor (från-till)20500-20518
Antal sidor19
ISSN1463-9076
DOI
StatusPublicerad - 2011
MoE-publikationstypA1 Tidskriftsartikel-refererad

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