Atomic displacements due to spin–spin repulsion in conjugated alternant hydrocarbons

Ernesto Estrada, Michele Benzi

Research output: Contribution to journalArticle

5 Citations (Scopus)
26 Downloads (Pure)

Abstract

We develop a theoretical model to account for the spin-induced atomic displacements in conjugated alternant hydrocarbons. It appears to be responsible for an enlargement of the distance between pairs of atoms separated by two atoms and located at the end of linear polyenes. It also correlates very well with the bond dissociation enthalpies for the cleavage of the C–H bond as well as to the spin density at carbon atoms in both open and closed shell at graphene nanoflakes (GNFs). Finally, we have modified the Schrödinger equation to study the propagation of the spin-induced perturbations through the atoms of GNFs.
Original languageEnglish
Pages (from-to)184-189
Number of pages6
JournalChemical Physics Letters
Volume568-569
DOIs
Publication statusPublished - 1 May 2013

Keywords

  • atomic displacements
  • conjugated alternant hydrocarbons
  • Schrödinger equation

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