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

Abstract

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.

Authors:
;
Publication Date:
Research Org.:
Stanford Linear Accelerator Center (SLAC)
Sponsoring Org.:
USDOE
OSTI Identifier:
877463
Report Number(s):
SLAC-TN-05-077
TRN: US200608%%155
DOE Contract Number:
AC02-76SF00515
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; ABSORPTION; ABSORPTION SPECTRA; BONDING; DIMERS; ELECTRONIC STRUCTURE; FUNCTIONALS; HYDROGEN; SENSITIVITY; VALENCE; WATER; Other,OTHER

Citation Formats

Wendlandt, Johanna, and /Wisconsin U., Madison /SLAC, SSRL. Study of Hydrogen Bonding in Small Water Clusters with Density Functional Theory Calculations. United States: N. p., 2005. Web. doi:10.2172/877463.
Wendlandt, Johanna, & /Wisconsin U., Madison /SLAC, SSRL. Study of Hydrogen Bonding in Small Water Clusters with Density Functional Theory Calculations. United States. doi:10.2172/877463.
Wendlandt, Johanna, and /Wisconsin U., Madison /SLAC, SSRL. Thu . "Study of Hydrogen Bonding in Small Water Clusters with Density Functional Theory Calculations". United States. doi:10.2172/877463. https://www.osti.gov/servlets/purl/877463.
@article{osti_877463,
title = {Study of Hydrogen Bonding in Small Water Clusters with Density Functional Theory Calculations},
author = {Wendlandt, Johanna and /Wisconsin U., Madison /SLAC, SSRL},
abstractNote = {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.},
doi = {10.2172/877463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Dec 15 00:00:00 EST 2005},
month = {Thu Dec 15 00:00:00 EST 2005}
}

Technical Report:

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