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H-densities: A new concept for hydrated molecules

Clary, DC; Benoit, DM; van Mourik, T; (2000) H-densities: A new concept for hydrated molecules. Accounts of Chemical Research , 33 (7) 441 - 447.

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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

Type:Article
Title:H-densities: A new concept for hydrated molecules
Additional information:Journal Review JUL 340FD Clary DC Univ London Univ Coll, Dept Chem, 20 Gordon St, London WC1H 0AJ, England ACCOUNT CHEM RES
Keywords:AB- INITIO, ATOMS, BENZENE, COMMON, comparison, COMPLEX, COMPLEXES, CONSTANTS, CYCLIC WATER CLUSTERS, DENSITIES, DENSITY, Diffusion, DIFFUSION MONTE-CARLO, DNA, Electron, energy, experimental, Hydrogen, Hydrogen Bonding, LIQUID WATER, model, MODELS, MOLECULES, Motion, Other, POSITION, representation, Review, SIMULATION, spectroscopy, STATE, STATES, TRIMER, Water
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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