Study of Hydrogen Bonding in Small Water Clusters with Density Functional Theory Calculations

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The unique characteristics of hydrogen bonding have left our understanding of liquid water far from complete in terms of its structure and properties. In order to better describe the hydrogen bond in water, we seek to understand the electronic states which show sensitivity to hydrogen bonding. We investigate the structure of unoccupied valence states by performing X-ray Absorption calculations on water clusters using Density Functional Theory. For each water cluster, studying how valence electronic structure is perturbed by changes in the local hydrogen bonding environment facilitates our description of the hydrogen bond. Also in this framework, we move toward a ... continued below

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12 pages

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Wendlandt, Johanna December 15, 2005.

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Description

The unique characteristics of hydrogen bonding have left our understanding of liquid water far from complete in terms of its structure and properties. In order to better describe the hydrogen bond in water, we seek to understand the electronic states which show sensitivity to hydrogen bonding. We investigate the structure of unoccupied valence states by performing X-ray Absorption calculations on water clusters using Density Functional Theory. For each water cluster, studying how valence electronic structure is perturbed by changes in the local hydrogen bonding environment facilitates our description of the hydrogen bond. Also in this framework, we move toward a depiction of local structures in liquid water by comparison to experimental X-ray absorption spectra. We find consistent localization along internal bonds in the electronic structures of pre- and post-edge states for single-donor species. In addition, we propose a molecular orbital bonding-antibonding picture to explain this directional localization from dimer calculations, and show that the pre- and post-edge spectral regions have a resulting relationship.

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12 pages

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  • Report No.: SLAC-TN-05-077
  • Grant Number: AC02-76SF00515
  • DOI: 10.2172/877463 | External Link
  • Office of Scientific & Technical Information Report Number: 877463
  • Archival Resource Key: ark:/67531/metadc881043

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Office of Scientific & Technical Information Technical Reports

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Creation Date

  • December 15, 2005

Added to The UNT Digital Library

  • Sept. 21, 2016, 2:29 a.m.

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  • July 25, 2017, 3:28 p.m.

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Wendlandt, Johanna. Study of Hydrogen Bonding in Small Water Clusters with Density Functional Theory Calculations, report, December 15, 2005; [Menlo Park, California]. (digital.library.unt.edu/ark:/67531/metadc881043/: accessed July 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.