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Proton transfers in hydrogen-bonded systems. 3. Electron Correlation Effects in (H3NHOH)+
Chemical Physics letters (1981)
  • Steve Scheiner, Utah State University
  • Lawrence B. Harding
Abstract

The energetics of proton transfer between the N and O atoms of (H3NHOH2)+ are calculated via ab initio molecular orbital methods. A single-well potential is obtained at the equilibrium intermolecular separation Inclusion of electron correlation via the POL CI technique produces a less steep potential, reducing the energy barrier to proton transfer at greater NO distances.

Keywords
  • proton,
  • transfers,
  • hydrogen,
  • bonded,
  • systems,
  • electron,
  • correlates,
  • effects
Disciplines
Publication Date
1981
Citation Information
Steve Scheiner and Lawrence B. Harding. "Proton transfers in hydrogen-bonded systems. 3. Electron Correlation Effects in (H3NHOH)+" Chemical Physics letters Vol. 79 (1981)
Available at: http://works.bepress.com/steve_scheiner/267/