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Modeling of Coupled Proton Transfers by Analytic Functions
international Journal of Quantum Chemistry (1992)
  • X. Duan
  • Steve Scheiner, Utah State University

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.

  • modeling,
  • coupled,
  • proton,
  • transfers,
  • analytic,
  • functions
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.