Title

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

DOI

10.1002/qua.560440713

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.

Comments

http://onlinelibrary.wiley.com/doi/10.1002/qua.560440713/abstract

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Published by Wiley-Blackwell in International Journal of Quantum Chemistry

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