Proton transfers in hydrogen-bonded systems. 3. Electron Correlation Effects in (H3NHOH)+

Authors

Steve Scheiner, utah state universityFollow
Lawrence B. Harding

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

1981

Publisher

Elsevier

Volume

79

Issue

1

First Page

39

Last Page

42

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.

Recommended Citation

Scheiner, Steve and Harding, Lawrence B., "Proton transfers in hydrogen-bonded systems. 3. Electron Correlation Effects in (H3NHOH)+" (1981). Chemistry and Biochemistry Faculty Publications. Paper 576.
https://digitalcommons.usu.edu/chem_facpub/576