Article
Modeling of Coupled Proton Transfers by Analytic Functions
international Journal of Quantum Chemistry
(1992)
Abstract
Potential energy surfaces are generated by ab initio calculations for the transfer of two protons in the pentameric chains (H2O ·· H2O ·· H2OH+ ·· OH2 ·· OH2) and (H3N ·· H3N ·· H3NH+ NH3 ·· NH3). These surfaces are then fit by the sum of (a) two functions, each of which reproduces the transfer potential of a single proton plus (b) a function that models the coupling between the two protons. Several candidates are tested for the latter coupling function. A simple linear dependence upon the motion of the two protons reproduces the full two–dimensional surface to an accuracy of some 1 kcal/mol. The popular quadratic function provides a poorer approximation as also do exponential and Coulombic-type functions.
Keywords
- modeling,
- coupled,
- proton,
- transfers,
- analytic,
- functions
Disciplines
Publication Date
January 1, 1992
Citation Information
Modeling of Coupled Proton Transfers by Analytic Functions
X. Duan, S. Scheiner
Int. J. Quantum Chem. 1992 QBS19, 109-124.