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Article
On the Underlying Source of Energetics of Bending of Hydrogen Bonds
Journal of Molecular Structure: THEOCHEM (1992)
  • Steve Scheiner, Utah State University
Abstract

Quantum chemical methods are used to assess the importance of a number of factors contributing to H bond strength. The electrostatic component appears to reproduce fairly well the energetic cost of bending an H bond, either an ionic one such as (H2OH⋯OH2)+ or a neutral pair as in HOH⋯OH2. Expansion of the full Coulombic interaction into its multipole series yields insights into the underlying cause of these distortion energies, in addition to the fundamentally different clustering behavior of K+ and the nearly spherical NH+4. The correction to the electrostatic term that arises at the correlated level appears to be at least as important as dispersion, and to be considerably more anisotropic.

Keywords
  • underlying,
  • source,
  • energetics,
  • bending,
  • hydrogen bonds
Disciplines
Publication Date
January 1, 1992
Citation Information
On the Underlying Source of Energetics of Bending of Hydrogen Bonds S. Scheiner J. Mol. Struct., Theochem 1992 256, 1-16.