The Effects of Hydrogen-Bonding Environment on the Polarization and Electronic Properties of Water Molecules
Adequate representation of the interactions that take place between water molecules has long been a goal of force field design. A full understanding of how the molecular charge distribution of water is altered by adjacent water molecules and by the hydrogen-bonding environment is a vital step toward...
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Published in | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 111; no. 8; pp. 1536 - 1544 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
01.03.2007
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Subjects | |
Online Access | Get full text |
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Summary: | Adequate representation of the interactions that take place between water molecules has long been a goal of force field design. A full understanding of how the molecular charge distribution of water is altered by adjacent water molecules and by the hydrogen-bonding environment is a vital step toward achieving this task. For this purpose we generated ab initio electron densities of pure water clusters and hydrated serine and tyrosine. Quantum chemical topology enabled the study of a well-defined water molecule inside these clusters, by means of its volume, energy, and multipole moments. Intra- and intermolecular charge transfer was monitored and related to the polarization of water in hydrogen-bonded networks. Our analysis affords a way to define different types of water molecules in clusters. |
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Bibliography: | ark:/67375/TPS-DQMJK1TP-V istex:C25F0FAF2B227E55907557DA6DBB581623EFB299 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 1089-5639 1520-5215 |
DOI: | 10.1021/jp067922u |