Dependence of the energy of water molecules in clusters upon hydrogen bonds: A hirshfeld study

Alisa Krishtal, Patrick Senet, Christian Van Alsenoy

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The energy of water clusters, containing up to 20 water molecules, are partitioned into molecular contributions using the Hirshfeld method at the DFT level. The molecular energies are analyzed with respect to the hydrogen bonding network in the clusters.

Original languageEnglish (US)
Pages (from-to)84-90
Number of pages7
JournalSynthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry
Volume38
Issue number1
DOIs
StatePublished - Jan 2008
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Keywords

  • Energies
  • Hirshfeld
  • Hydrogen bonds
  • Water clusters

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