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 language | English (US) |
|---|---|
| Pages (from-to) | 25-33 |
| Number of pages | 9 |
| Journal | Chemical Physics Letters |
| Volume | 285 |
| Issue number | 1-2 |
| DOIs | |
| State | Published - Mar 13 1998 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Remacle, F., Levine, R. D., & Ratner, M. A. (1998). Charge directed reactivity: A simple electronic model, exhibiting site selectivity, for the dissociation of ions. Chemical Physics Letters, 285(1-2), 25-33. https://doi.org/10.1016/S0009-2614(97)01314-6