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P.A. Günther, M. Oppel, Helmut Baumgärtel

Chemical Reactions in Ionic Molecular Aggregates. An ab initio and R2PI-Study of the Halogenbenzene/Ammonia System

The structure, charge distribution and intermolecular binding energy of stable neutral and ionic aggregates of m-difluorobenzene and m-fluorochlorobenzene with one and two ammonia molecules are calculated on the MP2/6-31 G** level. The R2PI spectra of m-difluorobenzene/ammonia aggregates are reported. The origin of the size dependence of chemical reactions observed in the ionic aggregates is discussed.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 214, 11/2000
Pages: 1569

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