INTRAMOLECULAR ELECTRON CORRELATION IN THE SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION - A MP2/6-31G-ASTERISK-ASTERISK ABINITIO STUDY OF THE NH3-HCL COMPLEX

The effects of intramolecular electron correlation on the electronic and molecular properties of a solvated molecule have been considered in this paper throughout a general 6-31 G** ab initio study of the ammonia-hydrogen chloride complex. Calculations have been performed both in vacuo and in a non-polar solvent, at the Hartree-Fock and at the second-order Moller-Plesset levels of approximation. In contrast with the isolated complex, the self-consistent reaction field model of solvation reveals the presence of two minima corresponding to an ionic and a molecular complex. The shape of the potential energy curve is substantially modified by the MP2 correction.