Charge directed reactivity: A simple electronic model, exhibiting site selectivity, for the dissociation of ions

F. Remacle, R. D. Levine, M. A. Ratner

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A Hückel-type effective Hamiltonian is used to examine the conditions for site-selected reactivity. The example is the dissociation of a positive ion, as in mass spectrometry. Coupling to the dissociative channels is included by a rate operator. We examine the time evolution of the charge and bond order matrices and of the yield of fragments following a localized initial ionization. Dissociation is found to follow the (positive) charge. Variations in the local properties can markedly change the dissociation pattern. A more statistical limit is reached when the migration of charge is unimpeded.

Original languageEnglish
Pages (from-to)25-33
Number of pages9
JournalChemical Physics Letters
Issue number1-2
Publication statusPublished - Mar 13 1998


ASJC Scopus subject areas

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

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