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.
Recommended Citation
Kurnig, I. J. and Scheiner, Steve, "Additivity of the Effects of External Ions and Dipoles upon the Energetics of Proton Transfer" (1986). Chemistry and Biochemistry Faculty Publications. Paper 573.
https://digitalcommons.usu.edu/chem_facpub/573
