Dual descriptors within the framework of spin-polarized density functional theory

The Journal of Chemical Physics
Eduardo ChamorroPaul Geerlings

Abstract

Spin-polarized density functional theory (SP-DFT) allows both the analysis of charge-transfer (e.g., electrophilic and nucleophilic reactivity) and of spin-polarization processes (e.g., photophysical changes arising from electron transitions). In analogy with the dual descriptor introduced by Morell et al. [J. Phys. Chem. A 109, 205 (2005)], we introduce new dual descriptors intended to simultaneously give information of the molecular regions where the spin-polarization process linking states of different multiplicity will drive electron density and spin density changes. The electronic charge and spin rearrangement in the spin forbidden radiative transitions S(0)-->T(n,pi(*)) and S(0)-->T(pi,pi(*)) in formaldehyde and ethylene, respectively, have been used as benchmark examples illustrating the usefulness of the new spin-polarization dual descriptors. These quantities indicate those regions where spin-orbit coupling effects are at work in such processes. Additionally, the qualitative relationship between the topology of the spin-polarization dual descriptors and the vertical singlet triplet energy gap in simple substituted carbene series has been also discussed. It is shown that the electron density and spin density rearrangeme...Continue Reading

References

May 15, 2003·Chemical Reviews·P GeerlingsW Langenaeker
Sep 17, 2005·The Journal of Chemical Physics·E ChamorroP Geerlings
Oct 29, 2005·The Journal of Chemical Physics·Eduardo ChamorroPaul Geerlings
Jan 6, 2006·The Journal of Chemical Physics·Eduardo Chamorro, Patricia Pérez
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Jul 13, 2006·The Journal of Physical Chemistry. a·Julianna OláhPaul Geerlings
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Dec 15, 2006·The Journal of Chemical Physics·Frank De ProftPaul Geerlings
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Citations

Jul 2, 2009·The Journal of Chemical Physics·Carlos CárdenasPaul W Ayers
Nov 17, 2014·The Journal of Chemical Physics·Stijn FiasPaul Geerlings
Oct 20, 2015·Physical Chemistry Chemical Physics : PCCP·Jorge Ignacio Martínez-ArayaDaniel Glossman-Mitnik
Nov 7, 2014·Physical Chemistry Chemical Physics : PCCP·Christophe MorellHenry Chermette
May 20, 2014·Physical Chemistry Chemical Physics : PCCP·Zino BoisdenghienPaul Geerlings
Aug 16, 2011·Organic & Biomolecular Chemistry·Luis R Domingo, Patricia Pérez
May 15, 2013·Physical Chemistry Chemical Physics : PCCP·Diego R AlcobaEduardo Chamorro
Jul 8, 2009·The Journal of Physical Chemistry. a·Carlos CárdenasPatricio Fuentealba
Jun 16, 2009·The Journal of Physical Chemistry. a·Freija De VleeschouwerFrank De Proft
Jul 10, 2010·The Journal of Organic Chemistry·Freija De VleeschouwerFrank De Proft
Jun 25, 2015·The Journal of Physical Chemistry. a·Eduardo Chamorro, Mario Duque-Noreña

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