A generalization of the recently published quantum-classical approximation [A. A. Neufeld, J. Chem. Phys., 119, 2488 (2003)] for the purposes of reaction dynamics in condensed phase is presented. The obtained kinetic equations treat a solvent influence in a nonphenomenological way, account for the change of the free energy of the surrounding media, allow for different solvent dynamics in each r...

An approach is developed to obtain statistical properties similar to those of an infinite bulk system from computer simulations of a finite cluster. A rigorous theoretical formulation is given for the solvent boundary potential which takes the influence of the surrounding bulk into account. The solvent boundary potential is the configuration-dependent solvation free energy of an effective clust...

First-order rate coefficients have been obtained for the solvolysis of triethyloxonium hexafluorophosphate in a variety of organic and aqueous-organic solvents. These have been used to set up a scale of solvent nucleophilicities based upon the four-parameter (two-term) Grunwald-Winstein equation. The required corrections for variation in solvent influence upon the leaving group were estimated f...

The solvent can exert significant in!-?uence on the pathways and rates of radiationless decay of the excited states of solute molecuIes. A major barrier to eIucidating such el3ects is the diversity of solute-solvent interactions which make it difficult to assign experimental observations to specific solvent properties. There exists, therefore, a great need for systematic experimental studies ai...

poly(vinyl acetate) is synthesized via solution polymerization, and then it is converted to poly(vinyl alcohol) by alkaline alcoholysis. the aim of the work study was to investigate statistically the  influence of reaction variables in vinyl acetate polymerization, the conversion of this monomer to polymer, degree of branching of acetyl group in poly(vinyl acetate), as well as the molecular wei...