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

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

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

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
Volume285
Issue number1-2
Publication statusPublished - Mar 13 1998

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reactivity
selectivity
dissociation
Ions
electronics
Hamiltonians
ions
positive ions
Ionization
Mass spectrometry
mass spectroscopy
Positive ions
fragments
ionization
operators

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Charge directed reactivity : A simple electronic model, exhibiting site selectivity, for the dissociation of ions. / Remacle, F.; Levine, R. D.; Ratner, Mark A.

In: Chemical Physics Letters, Vol. 285, No. 1-2, 13.03.1998, p. 25-33.

Research output: Contribution to journalArticle

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