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Title: Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water

Abstract

Here, the connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) andmore » for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.« less

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [3];  [1]; ORCiD logo [1]
  1. Stockholm Univ. (Sweden). Dept. of Physics and AlbaNova Univ. Center
  2. Univ. of Nottingham (United Kingdom). School of Chemistry
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford PULSE Inst.; Heidelberg Univ. (Germany). Interdisciplinary Center for Scientific Computing
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE; Swedish Research Council (SRC); Swedish National Infrastructure for Computing (SNIC); Leverhulme Trust
OSTI Identifier:
1438551
Grant/Contract Number:  
AC02-76SF00515; 2015-009559; RF-2014-231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Hydrogen bonding; Absorption spectroscopy; Density functional theory; X-rays; Molecular dynamics; Classical statistical mechanics; Absorption spectra; Emission spectra

Citation Formats

Zhovtobriukh, Iurii, Besley, Nicholas A., Fransson, Thomas, Nilsson, Anders, and Pettersson, Lars G. M. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water. United States: N. p., 2018. Web. doi:10.1063/1.5009457.
Zhovtobriukh, Iurii, Besley, Nicholas A., Fransson, Thomas, Nilsson, Anders, & Pettersson, Lars G. M. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water. United States. doi:10.1063/1.5009457.
Zhovtobriukh, Iurii, Besley, Nicholas A., Fransson, Thomas, Nilsson, Anders, and Pettersson, Lars G. M. Sat . "Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water". United States. doi:10.1063/1.5009457. https://www.osti.gov/servlets/purl/1438551.
@article{osti_1438551,
title = {Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water},
author = {Zhovtobriukh, Iurii and Besley, Nicholas A. and Fransson, Thomas and Nilsson, Anders and Pettersson, Lars G. M.},
abstractNote = {Here, the connection between specific features in the water X-ray absorption spectrum and X-ray emission spectrum (XES) and the local H-bond coordination is studied based on structures obtained from path-integral molecular dynamics simulations using either the opt-PBE-vdW density functional or the MB-pol force field. Computing the XES spectrum using all molecules in a snapshot results in only one peak in the lone-pair (1b1) region, while the experiment shows two peaks separated by 0.8-0.9 eV. Different H-bond configurations were classified based on the local structure index (LSI) and a geometrical H-bond cone criterion. We find that tetrahedrally coordinated molecules characterized by high LSI values and two strong donated and two strong accepted H-bonds contribute to the low energy 1b1 emission peak and to the post-edge region in absorption. Molecules with the asymmetric H-bond environment with one strong accepted H-bond and one strong donated H-bond and low LSI values give rise to the high energy 1b1 peak in the emission spectrum and mainly contribute to the pre-edge and main-edge in the absorption spectrum. The 1b1 peak splitting can be increased to 0.62 eV by imposing constraints on the H-bond length, i.e., for very tetrahedral structures short H-bonds (less than 2.68 Å) and for very asymmetric structures elongated H-bonds (longer than 2.8 Å). Such structures are present, but underrepresented, in the simulations which give more of an average of the two extremes.},
doi = {10.1063/1.5009457},
journal = {Journal of Chemical Physics},
number = 14,
volume = 148,
place = {United States},
year = {2018},
month = {4}
}

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Figures / Tables:

FIG. 1 FIG. 1: X-ray emission spectra summed over all molecules in randomly selected PIMD snapshots and compared with the experimental spectrum from Ref. 11 (top). (Middle) XES spectrum for one bead of an opt-PBE-vdW snapshot containing 64 water molecules. (Bottom) XES spectrum computed for one bead of an MB-pol snapshot containingmore » 256 water molecules. A shift of 0.28 and 0.09 eV has been applied for opt-PBE-vdW and MB-pol, respectively, to align with the 1b2 feature in the experiment.« less

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  • Kühne, Thomas D.; Khaliullin, Rustam Z.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms2459

The structure of ambient water
journal, June 2010

  • Clark, Gary N. I.; Cappa, Christopher D.; Smith, Jared D.
  • Molecular Physics, Vol. 108, Issue 11
  • DOI: 10.1080/00268971003762134

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

Ultrafast Vibrational Dynamics of Hydrogen Bonds in the Condensed Phase
journal, April 2004

  • Nibbering, Erik T. J.; Elsaesser, Thomas
  • Chemical Reviews, Vol. 104, Issue 4
  • DOI: 10.1021/cr020694p

Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water
journal, February 2014

  • Kühne, Thomas D.; Khaliullin, Rustam Z.
  • Journal of the American Chemical Society, Vol. 136, Issue 9
  • DOI: 10.1021/ja411161a

Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point
journal, June 2012

  • Kesselring, T. A.; Franzese, G.; Buldyrev, S. V.
  • Scientific Reports, Vol. 2, Issue 1
  • DOI: 10.1038/srep00474

Two phases?
journal, June 2014


The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water
journal, October 2011

  • Limmer, David T.; Chandler, David
  • The Journal of Chemical Physics, Vol. 135, Issue 13
  • DOI: 10.1063/1.3643333

Time scales of supercooled water and implications for reversible polyamorphism
journal, May 2015


Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
journal, February 1992

  • Godbout, Nathalie; Salahub, Dennis R.; Andzelm, Jan
  • Canadian Journal of Chemistry, Vol. 70, Issue 2
  • DOI: 10.1139/v92-079

Local statistical interpretation for water structure
journal, May 2013


Fluctuations in ambient water
journal, December 2012


Sensitivity of x-ray absorption spectroscopy to hydrogen bond topology
journal, December 2009


X-ray emission spectroscopy of bulk liquid water in “no-man’s land”
journal, January 2015

  • Sellberg, Jonas A.; McQueen, Trevor A.; Laksmono, Hartawan
  • The Journal of Chemical Physics, Vol. 142, Issue 4
  • DOI: 10.1063/1.4905603

Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory
journal, July 2008


Ultrafast Molecular Dissociation of Water in Ice
journal, September 2004


The inhomogeneous structure of water at ambient conditions
journal, August 2009

  • Huang, C.; Wikfeldt, K. T.; Tokushima, T.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 36
  • DOI: 10.1073/pnas.0904743106

Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization
journal, June 2013

  • Kesselring, T. A.; Lascaris, E.; Franzese, G.
  • The Journal of Chemical Physics, Vol. 138, Issue 24
  • DOI: 10.1063/1.4808355

Role of Non-Hydrogen-Bonded Molecules in the Oxygen K-Edge Spectrum of Ice
journal, March 2010

  • Pylkkänen, Tuomas; Giordano, Valentina M.; Chervin, Jean-Claude
  • The Journal of Physical Chemistry B, Vol. 114, Issue 11
  • DOI: 10.1021/jp912208v

Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation
journal, April 2004

  • Winter, B.; Weber, R.; Widdra, W.
  • The Journal of Physical Chemistry A, Vol. 108, Issue 14
  • DOI: 10.1021/jp030263q

Nonlinear response theory with relaxation: The first-order hyperpolarizability
journal, November 2005

  • Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa.
  • The Journal of Chemical Physics, Vol. 123, Issue 19
  • DOI: 10.1063/1.2107627

The Structure of the First Coordination Shell in Liquid Water
journal, May 2004


Investigation of the electronic structure of ice by high resolution x‐ray spectroscopy
journal, May 1982

  • Gilberg, E.; Hanus, M. J.; Foltz, B.
  • The Journal of Chemical Physics, Vol. 76, Issue 10
  • DOI: 10.1063/1.442858

Vibrational interference effects in x-ray emission of a model water dimer: Implications for the interpretation of the liquid spectrum
journal, January 2011

  • Ljungberg, M. P.; Pettersson, L. G. M.; Nilsson, A.
  • The Journal of Chemical Physics, Vol. 134, Issue 4
  • DOI: 10.1063/1.3533956

Efficient Calculations of Molecular Linear Response Properties for Spectral Regions
journal, May 2014

  • Kauczor, Joanna; Norman, Patrick
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 6
  • DOI: 10.1021/ct500114m

X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach
journal, October 2006


Is ambient water inhomogeneous on the nanometer-length scale?
journal, March 2010

  • Soper, A. K.; Teixeira, J.; Head-Gordon, T.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 12
  • DOI: 10.1073/pnas.0912158107

Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice
journal, October 2012


Selective Probing of the OH or OD Stretch Vibration in Liquid Water Using Resonant Inelastic Soft-X-Ray Scattering
journal, November 2013


Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
journal, December 2012

  • Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 24
  • DOI: 10.1021/jz3017733

Consequences of chain networks on thermodynamic, dielectric and structural properties for liquid water
journal, January 2007

  • Head-Gordon, Teresa; Rick, Steven W.
  • Phys. Chem. Chem. Phys., Vol. 9, Issue 1
  • DOI: 10.1039/b614742a

Polarization Propagator for X-Ray Spectra
journal, October 2006


Near-Edge X-Ray-Absorption Fine-Structure Studies of Chemisorbed Hydrocarbons: Bond Lengths with a Ruler
journal, October 1984


Probing the OH Stretch in Different Local Environments in Liquid Water
journal, November 2017


Perspective on the structure of liquid water
journal, November 2011


Probing the Local Structure of Liquid Water by X-ray Absorption Spectroscopy†
journal, October 2006

  • Smith, Jared D.; Cappa, Christopher D.; Messer, Benjamin M.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 40
  • DOI: 10.1021/jp063661c

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.