STUDIES OF SOLVENT EFFECTS USING DENSITY-FUNCTIONAL THEORY - COOPERATIVE INTERACTIONS IN H3N...HBR PROTON-TRANSFER

A self-consistent reaction field model is used to study solvent co-ope rative effects in ammonia-hydrogen bromide intermolecular interactions . Computations are carried out in the framework of density functional theory using gradient corrected exchange-correlation potentials. The f undamental equations of this SCRF-DFT model are given. Full geometry o ptimization is performed. In non-polar as well as in polar media, only one energy minimum is found. In the last case, the optimized structur e can be represented by an ion pair. The role played by electronic pol arization is emphasized.