Journal of Physical Chemistry, Vol.99, No.29, 11344-11349, 1995
Effect of Solvent Polarization on Bimolecular Interactions
The effect of water polarization on the strength of bimolecular interactions is discussed. Ab initio SCF and SCRF methods are used to determine wave functions for a series of dimers, and their corresponding monomers, in both gas phase and aqueous solution. Several strategies aimed at computing the magnitude of the polarizing effect of water on bimolecular interactions are developed and tested. Methods based on a full quantum mechanical description of the solutes are compared with others using a mixed quantum mechanical/classical representation, as well as with methods using a purely classical expression of the solute Hamiltonian.
Keywords:FREE-ENERGY CALCULATIONS;ELECTROSTATIC INTERACTION;ATOMIC CHARGES;POTENTIALS;CHEMISTRY;CONTINUUM;QUANTUM;SIMULATIONS;SOLVATION;MOLECULES