H-densities; a new concept for hydrated molecules

David C. Clary, David M. Benoit, Tanja Van Mourik

Research output: Contribution to journalArticlepeer-review

52 Citations (Scopus)

Abstract

It is common to represent molecules by "ball-and-stick" models that represent static positions of atoms. However, the vibrational states of water molecules involved in hydrogen bonding have wide amplitudes, even in their ground states. Here we introduce a new representation of this wide-amplitude vibrational motion: density plots. These plots represent the delocalized zero-point vibrational motion of terminal hydrogen atoms of water molecules weakly bound to other molecules. They are a vibrational analogy to electron densities. Calculations of the H-densities for complexes of water with water, benzene, phenol, and DNA bases are presented. These are obtained using the quantum diffusion Monte Carlo method. Comparisons of measured and calculated rotational constants provide experimental evidence of the new concept.

Original languageEnglish
Pages (from-to)441-447
Number of pages7
JournalAccounts of Chemical Research
Volume33
Publication statusPublished - Jul 2000

Keywords

  • CYCLIC WATER CLUSTERS
  • DIFFUSION MONTE-CARLO
  • LIQUID WATER
  • AB-INITIO
  • SPECTROSCOPY
  • STATES
  • ENERGY
  • SIMULATION
  • COMPLEX
  • TRIMER

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