Title

Additivity of the Effects of External Ions and Dipoles upon the Energetics of Proton Transfer

Document Type

Article

Journal/Book Title

International Journal of Quantum Chemistry

Publication Date

3-1986

Publisher

Wiley

Volume

30

Issue

S13

First Page

71

Last Page

79

Abstract

The perturbations produced in the proton transfer potential of (H2OHOH2)+ by a number of ions and dipoles in various locations around the system are calculated with the 4-31G basis set. The observed perturbations are fully consistent with an electrostatic picture in which the positively charged proton is pushed along the lines of force emanating from the external object. As was observed previously for ions, the effects of the dipoles are magnified by the H bond, relative to their Coulombic interaction with a bare proton. The perturbations produced in the transfer potential by an array of multiple charges or dipoles are found to be almost completely additive.