Modeling of Coupled Proton Transfers by Analytic Functions
Document Type
Article
Journal/Book Title
International Journal of Quantum Chemistry
Publication Date
3-1992
Publisher
Wiley-Blackwell
Volume
44
Issue
19
First Page
109
Last Page
124
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.
Recommended Citation
Modeling of Coupled Proton Transfers by Analytic Functions X. Duan, S. Scheiner Int. J. Quantum Chem. 1992 QBS19, 109-124.
Comments
http://onlinelibrary.wiley.com/doi/10.1002/qua.560440713/abstract
Publisher PDF is available for download through the link above.
Published by Wiley-Blackwell in International Journal of Quantum Chemistry