Article
Proton transfers in hydrogen-bonded systems. 3. Electron Correlation Effects in (H3NHOH)+
Chemical Physics letters
(1981)
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/