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 Xray 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 Xray absorption spectra. We find consistent localization along internal bonds in the electronic structures of pre and postedge states for singledonor species. In addition, we propose a molecular orbital bondingantibonding picture to explain this directional localization from dimer calculations, and show that the pre and postedge 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):
 SLACTN05077
TRN: US200608%%155
 DOE Contract Number:
 AC0276SF00515
 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 Xray 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 Xray absorption spectra. We find consistent localization along internal bonds in the electronic structures of pre and postedge states for singledonor species. In addition, we propose a molecular orbital bondingantibonding picture to explain this directional localization from dimer calculations, and show that the pre and postedge 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}
}

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