Oldenbourg Journals/Zeitschriften

Zeitschrift für Physikalische Chemie, 2000, Volume 214, Issue 11, p. 1569
Original Papers

H. Baumgärtel, P.A. Günther, M. Oppel

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, 2000, Volume 214, Issue 11, p. 1569 Original Papers
*H. Baumgärtel, P.A. Günther, M. Oppel*
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.