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

Zhovtobriukh, Iurii; Besley, Nicholas A.; Fransson, Thomas; Nilsson, Anders; Pettersson, Lars G.  M.

doi:10.1063/1.5009457

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

Journal Article · Sat Apr 14 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5009457· OSTI ID:1438551

Zhovtobriukh, Iurii ^[1];

^[2];

^[3]; Nilsson, Anders ^[1];

^[1]

Stockholm Univ. (Sweden). Dept. of Physics and AlbaNova Univ. Center
Univ. of Nottingham (United Kingdom). School of Chemistry
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford PULSE Inst.; Heidelberg Univ. (Germany). Interdisciplinary Center for Scientific Computing

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.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE; Swedish Research Council (SRC); Swedish National Infrastructure for Computing (SNIC); Leverhulme Trust

Grant/Contract Number:: AC02-76SF00515; 2015-009559; RF-2014-231

OSTI ID:: 1438551

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 14; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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References (146)

Volume of supercooled water under pressure and the liquid-liquid critical point Mishima, Osamu The Journal of Chemical Physics, Vol. 133, Issue 14 https://doi.org/10.1063/1.3487999	journal	October 2010
Understanding the Structure Factor and Isothermal Compressibility of Ambient Water in Terms of Local Structural Environments Overduin, S. D.; Patey, G. N. The Journal of Physical Chemistry B, Vol. 116, Issue 39 https://doi.org/10.1021/jp3075749	journal	September 2012
Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water" Nilsson, A. Science, Vol. 308, Issue 5723 https://doi.org/10.1126/science.1108864	journal	May 2005
Comment on “The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water” [I and II: J. Chem. Phys. 135, 134503 (2011); J. Chem. Phys. 138, 214504 (2013)] Palmer, Jeremy C.; Haji-Akbari, Amir; Singh, Rakesh S. The Journal of Chemical Physics, Vol. 148, Issue 13 https://doi.org/10.1063/1.5029463	journal	April 2018
On the representation of many-body interactions in water Medders, Gregory R.; Götz, Andreas W.; Morales, Miguel A. The Journal of Chemical Physics, Vol. 143, Issue 10 https://doi.org/10.1063/1.4930194	journal	September 2015
Local Structure Analysis in $Ab$ $Initio$ Liquid Water Santra, Biswajit; DiStasio, Robert A.; Martelli, Fausto arXiv https://doi.org/10.48550/arxiv.1503.00020	text	January 2015
The liquid–liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics Palmer, Jeremy C.; Car, Roberto; Debenedetti, Pablo G. Faraday Discussions, Vol. 167 https://doi.org/10.1039/c3fd00074e	journal	January 2013
On the Origin of the Hydrogen-Bond-Network Nature of Water: X-Ray Absorption and Emission Spectra of Water-Acetonitrile Mixtures Lange, Kathrin M.; Könnecke, René; Soldatov, Mikhail Angewandte Chemie, Vol. 123, Issue 45 https://doi.org/10.1002/ange.201104161	journal	September 2011
Growth and collapse of structural patterns in the hydrogen bond network in liquid water Shiratani, Eli; Sasai, Masaki The Journal of Chemical Physics, Vol. 104, Issue 19 https://doi.org/10.1063/1.471475	journal	May 1996
High resolution X-ray emission spectroscopy of water and aqueous ions using the micro-jet technique Lange, Kathrin M.; Könnecke, René; Ghadimi, Samira Chemical Physics, Vol. 377, Issue 1-3 https://doi.org/10.1016/j.chemphys.2010.08.023	journal	November 2010
SpecSwap-RMC: a novel reverse Monte Carlo approach using a discrete set of local configurations and pre-computed properties Leetmaa, Mikael; Wikfeldt, Kjartan Thor; Pettersson, Lars G. M. Journal of Physics: Condensed Matter, Vol. 22, Issue 13 https://doi.org/10.1088/0953-8984/22/13/135001	journal	February 2010
Two-state thermodynamics and the possibility of a liquid-liquid phase transition in supercooled TIP4P/2005 water Singh, Rakesh S.; Biddle, John W.; Debenedetti, Pablo G. The Journal of Chemical Physics, Vol. 144, Issue 14 https://doi.org/10.1063/1.4944986	journal	April 2016
X-ray and Electron Spectroscopy of Water Fransson, Thomas; Harada, Yoshihisa; Kosugi, Nobuhiro Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00672	journal	April 2016
Vibrational spectroscopy of HOD in liquid D2O. III. Spectral diffusion, and hydrogen-bonding and rotational dynamics Lawrence, C. P.; Skinner, J. L. The Journal of Chemical Physics, Vol. 118, Issue 1 https://doi.org/10.1063/1.1525802	journal	January 2003
The molecular structure of liquid water delivered by absorption spectroscopy in the whole IR region completed with thermodynamics data Maréchal, Yves Journal of Molecular Structure, Vol. 1004, Issue 1-3 https://doi.org/10.1016/j.molstruc.2011.07.054	journal	October 2011
Microscopic structure of water at elevated pressures and temperatures Sahle, C. J.; Sternemann, C.; Schmidt, C. Proceedings of the National Academy of Sciences, Vol. 110, Issue 16 https://doi.org/10.1073/pnas.1220301110	journal	March 2013
Toward a universal water model: First principles simulations from the dimer to the liquid phase Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco arXiv https://doi.org/10.48550/arxiv.1210.7022	preprint	January 2012
Water—The Most Anomalous Liquid Pettersson, Lars Gunnar Moody; Henchman, Richard Humfry; Nilsson, Anders Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.6b00363	journal	April 2016
The structure of water; from ambient to deeply supercooled Pettersson, Lars G. M.; Nilsson, Anders Journal of Non-Crystalline Solids, Vol. 407 https://doi.org/10.1016/j.jnoncrysol.2014.08.026	journal	January 2015
Hydrogen bonds in liquid water studied by photoelectron spectroscopy Winter, Bernd; Aziz, Emad F.; Hergenhahn, Uwe The Journal of Chemical Physics, Vol. 126, Issue 12 https://doi.org/10.1063/1.2710792	journal	March 2007
The structural origin of anomalous properties of liquid water Nilsson, Anders; Pettersson, Lars G. M. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9998	journal	December 2015
Resonant inelastic X-ray scattering of liquid water Nilsson, Anders; Tokushima, Takashi; Horikawa, Yuka Journal of Electron Spectroscopy and Related Phenomena, Vol. 188 https://doi.org/10.1016/j.elspec.2012.09.011	journal	June 2013
Erratum: “Nearest-neighbor oxygen distances in liquid water and ice observed by x-ray Raman based extended x-ray absorption fine structure” [J. Chem. Phys. 127 , 174504 (2007)] Bergmann, Uwe; Cicco, Andrea Di; Wernet, Philippe The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2828190	journal	February 2008
Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function Reddy, Sandeep K.; Moberg, Daniel R.; Straight, Shelby C. The Journal of Chemical Physics, Vol. 147, Issue 24 https://doi.org/10.1063/1.5006480	journal	December 2017
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
Understanding water’s anomalies with locally favoured structures Russo, John; Tanaka, Hajime Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4556	journal	April 2014
Diffraction and IR/Raman data do not prove tetrahedral water Leetmaa, Mikael; Wikfeldt, Kjartan Thor; Ljungberg, Mathias P. The Journal of Chemical Physics, Vol. 129, Issue 8 https://doi.org/10.1063/1.2968550	journal	August 2008
Unified description of temperature-dependent hydrogen-bond rearrangements in liquid water Smith, J. D.; Cappa, C. D.; Wilson, K. R. Proceedings of the National Academy of Sciences, Vol. 102, Issue 40 https://doi.org/10.1073/pnas.0506899102	journal	September 2005
Chemical accuracy for the van der Waals density functional Klimes, J.; Bowler, D. R.; Michaelides, A. arXiv https://doi.org/10.48550/arxiv.0910.0438	preprint	January 2009
Diffusive dynamics during the high-to-low density transition in amorphous ice Perakis, Fivos; Amann-Winkel, Katrin; Lehmkühler, Felix Proceedings of the National Academy of Sciences, Vol. 114, Issue 31 https://doi.org/10.1073/pnas.1705303114	journal	June 2017
Reply to Soper et al.: Fluctuations in water around a bimodal distribution of local hydrogen-bonded structural motifs Huang, C.; Wikfeldt, K. T.; Tokushima, T. Proceedings of the National Academy of Sciences, Vol. 107, Issue 12 https://doi.org/10.1073/pnas.0913504107	journal	March 2010
Disentangling Structural Information From Core-level Excitation Spectra Niskanen, Johannes; Sahle, Christoph J.; Gilmore, Keith arXiv https://doi.org/10.48550/arxiv.1702.04585	text	January 2017
Temperature Dependence of the Near-Edge Spectrum of Water Pylkkänen, Tuomas; Sakko, Arto; Hakala, Mikko The Journal of Physical Chemistry B, Vol. 115, Issue 49 https://doi.org/10.1021/jp2015462	journal	December 2011
Entropy-driven liquid–liquid separation in supercooled water Holten, V.; Anisimov, M. A. Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00713	journal	October 2012
X-ray Emission Spectrum of Liquid Ethanol: Origin of Split Peaks Takahashi, Osamu; Ljungberg, Mathias P.; Pettersson, Lars G. M. The Journal of Physical Chemistry B, Vol. 121, Issue 49 https://doi.org/10.1021/acs.jpcb.7b09262	journal	December 2017
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Direct SCF direct static-exchange calculations of electronic spectra �gren, Hans; Carravetta, Vincenzo; Vahtras, Olav Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050234	journal	October 1997
Palmer et al. reply Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang Nature, Vol. 531, Issue 7593 https://doi.org/10.1038/nature16540	journal	March 2016
Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct501131j	journal	February 2015
Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature Sellberg, J. A.; Huang, C.; McQueen, T. A. Nature, Vol. 510, Issue 7505 https://doi.org/10.1038/nature13266	journal	June 2014
Improved simulation of liquid water by molecular dynamics Stillinger, Frank H.; Rahman, Aneesur The Journal of Chemical Physics, Vol. 60, Issue 4 https://doi.org/10.1063/1.1681229	journal	February 1974
The Putative Liquid-Liquid Transition is a Liquid-Solid Transition in Atomistic Models of Water, Part II Limmer, David T.; Chandler, David arXiv https://doi.org/10.48550/arxiv.1303.3086	text	January 2013
Inner-shell spectroscopy by the Gaussian and augmented plane wave method Iannuzzi, Marcella; Hutter, J?rg Physical Chemistry Chemical Physics, Vol. 9, Issue 13 https://doi.org/10.1039/b615522g	journal	January 2007
Insights into Phases of Liquid Water from Study of Its Unusual Glass-Forming Properties Angell, C. A. Science, Vol. 319, Issue 5863 https://doi.org/10.1126/science.1131939	journal	February 2008
Temperature Dependence of Inhomogeneous Broadening: On the Meaning of Isosbestic Points Geissler, Phillip L. Journal of the American Chemical Society, Vol. 127, Issue 42 https://doi.org/10.1021/ja0545214	journal	October 2005
Vibrational spectroscopy of HOD in liquid D2O. VII. Temperature and frequency dependence of the OH stretch lifetime Lawrence, C. P.; Skinner, J. L. The Journal of Chemical Physics, Vol. 119, Issue 7 https://doi.org/10.1063/1.1591178	journal	August 2003
Spatially inhomogeneous bimodal inherent structure of simulated liquid water Wikfeldt, K. T.; Nilsson, A.; Pettersson, L. G. M. Physical Chemistry Chemical Physics, Vol. 13, Issue 44 https://doi.org/10.1039/c1cp22076d	journal	January 2011
X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations Iannuzzi, Marcella American Institute of Physics https://doi.org/10.5167/uzh-138224	text	January 2008
Metastability and no criticality Chandler, D. Nature, Vol. 531, Issue 7593 https://doi.org/10.1038/nature16539	journal	March 2016
Raman spectroscopic study of the effects of dissolved NaCl on water structure Sun, Qiang Vibrational Spectroscopy, Vol. 62 https://doi.org/10.1016/j.vibspec.2012.05.007	journal	September 2012
Surface structure of thin ice films Nordlund, D.; Ogasawara, H.; Wernet, Ph. Chemical Physics Letters, Vol. 395, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.06.141	journal	September 2004
Functional dependence of core-excitation energies Takahashi, Osamu; Pettersson, Lars G. M. The Journal of Chemical Physics, Vol. 121, Issue 21 https://doi.org/10.1063/1.1809610	journal	December 2004
Ultrafast infrared spectroscopy probes hydrogen-bonding dynamics in liquid water Lawrence, C. P.; Skinner, J. L. Chemical Physics Letters, Vol. 369, Issue 3-4 https://doi.org/10.1016/s0009-2614(02)02039-0	journal	February 2003
Probing the Electron Delocalization in Liquid Water and Ice at Attosecond Time Scales Nordlund, D.; Ogasawara, H.; Bluhm, H. Physical Review Letters, Vol. 99, Issue 21 https://doi.org/10.1103/physrevlett.99.217406	journal	November 2007
Snapshots of the Fluctuating Hydrogen Bond Network in Liquid Water on the Sub-Femtosecond Timescale with Vibrational Resonant Inelastic x-ray Scattering Pietzsch, A.; Hennies, F.; Miedema, P. S. Physical Review Letters, Vol. 114, Issue 8 https://doi.org/10.1103/physrevlett.114.088302	journal	February 2015
The relationship between liquid, supercooled and glassy water Mishima, Osamu; Stanley, H. Eugene Nature, Vol. 396, Issue 6709 https://doi.org/10.1038/24540	journal	November 1998
Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section Sellberg, Jonas A.; Kaya, Sarp; Segtnan, Vegard H. The Journal of Chemical Physics, Vol. 141, Issue 3 https://doi.org/10.1063/1.4890035	journal	July 2014
A general purpose model for the condensed phases of water: TIP4P/2005 Abascal, J. L. F.; Vega, C. The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2121687	journal	December 2005
Ultrafast Core-Hole-Induced Dynamics in Water Probed by X-Ray Emission Spectroscopy Odelius, Michael; Ogasawara, Hirohito; Nordlund, Dennis Physical Review Letters, Vol. 94, Issue 22 https://doi.org/10.1103/physrevlett.94.227401	journal	June 2005
Local structure analysis in ab initio liquid water Santra, Biswajit; DiStasio, Robert A.; Martelli, Fausto Molecular Physics, Vol. 113, Issue 17-18 https://doi.org/10.1080/00268976.2015.1058432	journal	July 2015
Coherent excitation of vibrational wave functions observed in core hole decay spectra of O2, N2 and CO Neeb, M.; Rubensson, J. -E.; Biermann, M. Journal of Electron Spectroscopy and Related Phenomena, Vol. 67, Issue 2 https://doi.org/10.1016/0368-2048(93)02050-v	journal	April 1994
The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water. II Limmer, David T.; Chandler, David The Journal of Chemical Physics, Vol. 138, Issue 21 https://doi.org/10.1063/1.4807479	journal	June 2013
Raman spectra and structure of water from -10 to 90.deg. Scherer, James R.; Go, Man K.; Kint, Saima The Journal of Physical Chemistry, Vol. 78, Issue 13 https://doi.org/10.1021/j100606a013	journal	June 1974
Vibrational spectroscopy of HOD in liquid D2O. VI. Intramolecular and intermolecular vibrational energy flow Lawrence, C. P.; Skinner, J. L. The Journal of Chemical Physics, Vol. 119, Issue 3 https://doi.org/10.1063/1.1582173	journal	July 2003
Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point A., Kesselring, Tobias; Giancarlo, Franzese,; V., Buldyrev, Sergey ETH Zurich https://doi.org/10.3929/ethz-b-000051333	text	January 2012
Dynamics of the OH group and the electronic structure of liquid alcohols Schreck, Simon; Pietzsch, Annette; Kunnus, Kristjan Structural Dynamics, Vol. 1, Issue 5 https://doi.org/10.1063/1.4897981	journal	September 2014
Liquid-liquid transition in ST2 water Liu, Yang; Palmer, Jeremy C.; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 137, Issue 21 https://doi.org/10.1063/1.4769126	journal	December 2012
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q -range Skinner, Lawrie B.; Huang, Congcong; Schlesinger, Daniel The Journal of Chemical Physics, Vol. 138, Issue 7 https://doi.org/10.1063/1.4790861	journal	February 2013
Maxima in the thermodynamic response and correlation functions of deeply supercooled water Kim, Kyung Hwan; Späh, Alexander; Pathak, Harshad Science, Vol. 358, Issue 6370 https://doi.org/10.1126/science.aap8269	journal	December 2017
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.34300	text	January 2016
Semiclassical description of nuclear dynamics in x-ray emission of water Ljungberg, M. P.; Nilsson, A.; Pettersson, L. G. M. Physical Review B, Vol. 82, Issue 24 https://doi.org/10.1103/physrevb.82.245115	journal	December 2010
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00644	journal	May 2016
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct5004115	journal	July 2014
Entropy-driven liquid-liquid separation in supercooled water Holten, V.; Anisimov, M. A. arXiv https://doi.org/10.48550/arxiv.1207.2101	text	January 2012
Quantum Chemical Calculations of X-ray Emission Spectroscopy Wadey, Jack D.; Besley, Nicholas A. Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct500566k	journal	September 2014
X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model Odelius, Michael; Cavalleri, Matteo; Nilsson, Anders Physical Review B, Vol. 73, Issue 2 https://doi.org/10.1103/physrevb.73.024205	journal	January 2006
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules Hehre, W. J.; Ditchfield, R.; Pople, J. A. The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261 https://doi.org/10.1063/1.1677527	journal	March 1972
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) ^† Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W. The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp801738f	journal	December 2008
Energetics of Hydrogen Bond Network Rearrangements in Liquid Water Smith, J. D. Science, Vol. 306, Issue 5697 https://doi.org/10.1126/science.1102560	journal	October 2004
Core-hole-induced dynamical effects in the x-ray emission spectrum of liquid methanol Ljungberg, M. P.; Zhovtobriukh, I.; Takahashi, O. The Journal of Chemical Physics, Vol. 146, Issue 13 https://doi.org/10.1063/1.4979656	journal	April 2017
Metastable liquid–liquid transition in a molecular model of water Palmer, Jeremy C.; Martelli, Fausto; Liu, Yang Nature, Vol. 510, Issue 7505 https://doi.org/10.1038/nature13405	journal	June 2014
High resolution X-ray emission spectroscopy of liquid water: The observation of two structural motifs Tokushima, T.; Harada, Y.; Takahashi, O. Chemical Physics Letters, Vol. 460, Issue 4-6 https://doi.org/10.1016/j.cplett.2008.04.077	journal	July 2008
Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations Norman, Patrick; Bishop, David M.; Jo̸rgen Aa. Jensen, Hans The Journal of Chemical Physics, Vol. 115, Issue 22 https://doi.org/10.1063/1.1415081	journal	January 2001
X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations Iannuzzi, Marcella The Journal of Chemical Physics, Vol. 128, Issue 20 https://doi.org/10.1063/1.2928842	journal	May 2008
Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water Odelius, Michael The Journal of Physical Chemistry A, Vol. 113, Issue 29 https://doi.org/10.1021/jp903096k	journal	July 2009
Phase behaviour of metastable water Poole, Peter H.; Sciortino, Francesco; Essmann, Ulrich Nature, Vol. 360, Issue 6402 https://doi.org/10.1038/360324a0	journal	November 1992
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17 Bergner, Andreas; Dolg, Michael; Küchle, Wolfgang Molecular Physics, Vol. 80, Issue 6 https://doi.org/10.1080/00268979300103121	journal	December 1993
Nuclear dynamics and spectator effects in resonant inelastic soft x-ray scattering of gas-phase water molecules Weinhardt, Lothar; Benkert, Andreas; Meyer, Frank The Journal of Chemical Physics, Vol. 136, Issue 14 https://doi.org/10.1063/1.3702644	journal	April 2012
Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations Shen, Huaze; Chen, Mohan; Sun, Zhaoru Frontiers of Physics, Vol. 13, Issue 1 https://doi.org/10.1007/s11467-017-0700-z	journal	September 2017
Isothermal compressibility of supercooled water and evidence for a thermodynamic singularity at −45°C Speedy, R. J.; Angell, C. A. The Journal of Chemical Physics, Vol. 65, Issue 3 https://doi.org/10.1063/1.433153	journal	August 1976
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
Water: A Tale of Two Liquids Gallo, Paola; Amann-Winkel, Katrin; Angell, Charles Austen Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00750	journal	April 2016
Nearest-neighbor oxygen distances in liquid water and ice observed by x-ray Raman based extended x-ray absorption fine structure Bergmann, Uwe; Di Cicco, Andrea; Wernet, Philippe The Journal of Chemical Physics, Vol. 127, Issue 17 https://doi.org/10.1063/1.2784123	journal	November 2007
Increasing correlation length in bulk supercooled H2O, D2O, and NaCl solution determined from small angle x-ray scattering Huang, Congcong; Weiss, T. M.; Nordlund, D. The Journal of Chemical Physics, Vol. 133, Issue 13 https://doi.org/10.1063/1.3495974	journal	October 2010
Spectroscopic probing of local hydrogen-bonding structures in liquid water Myneni, S.; Luo, Y.; Näslund, L. Å Journal of Physics: Condensed Matter, Vol. 14, Issue 8 https://doi.org/10.1088/0953-8984/14/8/106	journal	February 2002
Enhanced small-angle scattering connected to the Widom line in simulations of supercooled water Wikfeldt, K. T.; Huang, C.; Nilsson, A. The Journal of Chemical Physics, Vol. 134, Issue 21 https://doi.org/10.1063/1.3594545	journal	June 2011
The Dalton quantum chemistry program system: The Dalton program Aidas, Kestutis; Angeli, Celestino; Bak, Keld L. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3 https://doi.org/10.1002/wcms.1172	journal	September 2013
X-ray absorption signatures of the molecular environment in water and ice Chen, Wei; Wu, Xifan; Car, Roberto arXiv https://doi.org/10.48550/arxiv.0909.3752	text	January 2009
High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs Tokushima, Takashi; Harada, Yoshihisa; Horikawa, Yuka Journal of Electron Spectroscopy and Related Phenomena, Vol. 177, Issue 2-3 https://doi.org/10.1016/j.elspec.2010.02.008	journal	March 2010
Polarization dependent resonant x-ray emission spectroscopy of D ₂ O and H ₂ O water: Assignment of the local molecular orbital symmetry Pettersson, Lars G. M.; Nilsson, Anders The Journal of Chemical Physics, Vol. 136, Issue 4 https://doi.org/10.1063/1.3678443	journal	January 2012
Decompression-induced melting of ice IV and the liquid–liquid transition in water Mishima, Osamu; Stanley, H. Eugene Nature, Vol. 392, Issue 6672 https://doi.org/10.1038/32386	journal	March 1998
Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice Leetmaa, M.; Ljungberg, M. P.; Lyubartsev, A. Journal of Electron Spectroscopy and Related Phenomena, Vol. 177, Issue 2-3 https://doi.org/10.1016/j.elspec.2010.02.004	journal	March 2010
On the Origin of the Hydrogen-Bond-Network Nature of Water: X-Ray Absorption and Emission Spectra of Water-Acetonitrile Mixtures Lange, Kathrin M.; Könnecke, René; Soldatov, Mikhail Angewandte Chemie International Edition, Vol. 50, Issue 45 https://doi.org/10.1002/anie.201104161	journal	September 2011
X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view Nilsson, A.; Nordlund, D.; Waluyo, I. Journal of Electron Spectroscopy and Related Phenomena, Vol. 177, Issue 2-3 https://doi.org/10.1016/j.elspec.2010.02.005	journal	March 2010
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
A theory of vibrational structure in the X-ray spectra of molecules Gel'Mukhanov, F. K.; Mazalov, L. N.; Kondratenko, A. V. Chemical Physics Letters, Vol. 46, Issue 1 https://doi.org/10.1016/0009-2614(77)85180-4	journal	February 1977
Small-angle scattering and the structure of ambient liquid water Clark, G. N. I.; Hura, G. L.; Teixeira, J. Proceedings of the National Academy of Sciences, Vol. 107, Issue 32 https://doi.org/10.1073/pnas.1006599107	journal	July 2010
Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions Biddle, John W.; Singh, Rakesh S.; Sparano, Evan M. The Journal of Chemical Physics, Vol. 146, Issue 3 https://doi.org/10.1063/1.4973546	journal	January 2017
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice Reddy, Sandeep K.; Straight, Shelby C.; Bajaj, Pushp The Journal of Chemical Physics, Vol. 145, Issue 19 https://doi.org/10.1063/1.4967719	journal	November 2016
Disentangling structural information from core-level excitation spectra Niskanen, Johannes; Sahle, Christoph J.; Gilmore, Keith Physical Review E, Vol. 96, Issue 1 https://doi.org/10.1103/physreve.96.013319	journal	July 2017
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water Kühne, Thomas D.; Khaliullin, Rustam Z. Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2459	journal	February 2013
The structure of ambient water Clark, Gary N. I.; Cappa, Christopher D.; Smith, Jared D. Molecular Physics, Vol. 108, Issue 11 https://doi.org/10.1080/00268971003762134	journal	June 2010
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) Yanai, Takeshi; Tew, David P.; Handy, Nicholas C. Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57 https://doi.org/10.1016/j.cplett.2004.06.011	journal	July 2004
Ultrafast Vibrational Dynamics of Hydrogen Bonds in the Condensed Phase Nibbering, Erik T. J.; Elsaesser, Thomas Chemical Reviews, Vol. 104, Issue 4 https://doi.org/10.1021/cr020694p	journal	April 2004
Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water Kühne, Thomas D.; Khaliullin, Rustam Z. Journal of the American Chemical Society, Vol. 136, Issue 9 https://doi.org/10.1021/ja411161a	journal	February 2014
Nuclear dynamics in the core-excited state of aqueous ammonia probed by resonant inelastic soft x-ray scattering Weinhardt, L.; Weigand, M.; Fuchs, O. Physical Review B, Vol. 84, Issue 10 https://doi.org/10.1103/physrevb.84.104202	journal	September 2011
Nanoscale Dynamics of Phase Flipping in Water near its Hypothesized Liquid-Liquid Critical Point Kesselring, T. A.; Franzese, G.; Buldyrev, S. V. Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00474	journal	June 2012
Two phases? Angell, C. Austen Nature Materials, Vol. 13, Issue 7 https://doi.org/10.1038/nmat4022	journal	June 2014
Parallel Nanoimprint Forming of One-Dimensional Chiral Semiconductor for Strain-Engineered Optical Properties Wang, Yixiu; Jin, Shengyu; Wang, Qingxiao Nano-Micro Letters, Vol. 12, Issue 1 https://doi.org/10.1007/s40820-020-00493-3	journal	August 2020
The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water Limmer, David T.; Chandler, David The Journal of Chemical Physics, Vol. 135, Issue 13 https://doi.org/10.1063/1.3643333	journal	October 2011
Time scales of supercooled water and implications for reversible polyamorphism Limmer, David T.; Chandler, David Molecular Physics, Vol. 113, Issue 17-18 https://doi.org/10.1080/00268976.2015.1029552	journal	May 2015
Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation Godbout, Nathalie; Salahub, Dennis R.; Andzelm, Jan Canadian Journal of Chemistry, Vol. 70, Issue 2 https://doi.org/10.1139/v92-079	journal	February 1992
Local statistical interpretation for water structure Sun, Qiang Chemical Physics Letters, Vol. 568-569 https://doi.org/10.1016/j.cplett.2013.03.065	journal	May 2013
Fluctuations in ambient water Nilsson, Anders; Huang, Congcong; Pettersson, Lars G. M. Journal of Molecular Liquids, Vol. 176 https://doi.org/10.1016/j.molliq.2012.06.021	journal	December 2012
Oxygen-oxygen correlations in liquid water: Addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique Wikfeldt, Kjartan Thor; Leetmaa, Mikael; Mace, Amber The Journal of Chemical Physics, Vol. 132, Issue 10 https://doi.org/10.1063/1.3330752	journal	March 2010
X-ray emission spectroscopy of bulk liquid water in “no-man’s land” Sellberg, Jonas A.; McQueen, Trevor A.; Laksmono, Hartawan The Journal of Chemical Physics, Vol. 142, Issue 4 https://doi.org/10.1063/1.4905603	journal	January 2015
Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory Nordlund, D.; Odelius, M.; Bluhm, H. Chemical Physics Letters, Vol. 460, Issue 1-3 https://doi.org/10.1016/j.cplett.2008.04.096	journal	July 2008
Ultrafast Molecular Dissociation of Water in Ice Brena, B.; Nordlund, D.; Odelius, M. Physical Review Letters, Vol. 93, Issue 14 https://doi.org/10.1103/physrevlett.93.148302	journal	September 2004
The inhomogeneous structure of water at ambient conditions Huang, C.; Wikfeldt, K. T.; Tokushima, T. Proceedings of the National Academy of Sciences, Vol. 106, Issue 36 https://doi.org/10.1073/pnas.0904743106	journal	August 2009
Finite-size scaling investigation of the liquid-liquid critical point in ST2 water and its stability with respect to crystallization Kesselring, T. A.; Lascaris, E.; Franzese, G. The Journal of Chemical Physics, Vol. 138, Issue 24 https://doi.org/10.1063/1.4808355	journal	June 2013
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water Kühne, Thomas D.; Khaliullin, Rustam Z. arXiv https://doi.org/10.48550/arxiv.1301.4592	text	January 2013
Role of Non-Hydrogen-Bonded Molecules in the Oxygen K-Edge Spectrum of Ice Pylkkänen, Tuomas; Giordano, Valentina M.; Chervin, Jean-Claude The Journal of Physical Chemistry B, Vol. 114, Issue 11 https://doi.org/10.1021/jp912208v	journal	March 2010
Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation Winter, B.; Weber, R.; Widdra, W. The Journal of Physical Chemistry A, Vol. 108, Issue 14 https://doi.org/10.1021/jp030263q	journal	April 2004
Nonlinear response theory with relaxation: The first-order hyperpolarizability Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa. The Journal of Chemical Physics, Vol. 123, Issue 19 https://doi.org/10.1063/1.2107627	journal	November 2005
The Structure of the First Coordination Shell in Liquid Water Wernet, Ph. Science, Vol. 304, Issue 5673 https://doi.org/10.1126/science.1096205	journal	May 2004
Angular anisotropy of resonant inelastic soft x-ray scattering from liquid water Forsberg, Johan; Gråsjö, Johan; Brena, Barbara Physical Review B, Vol. 79, Issue 13 https://doi.org/10.1103/physrevb.79.132203	journal	April 2009
Investigation of the electronic structure of ice by high resolution x‐ray spectroscopy Gilberg, E.; Hanus, M. J.; Foltz, B. The Journal of Chemical Physics, Vol. 76, Issue 10 https://doi.org/10.1063/1.442858	journal	May 1982
Vibrational interference effects in x-ray emission of a model water dimer: Implications for the interpretation of the liquid spectrum Ljungberg, M. P.; Pettersson, L. G. M.; Nilsson, A. The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3533956	journal	January 2011
Efficient Calculations of Molecular Linear Response Properties for Spectral Regions Kauczor, Joanna; Norman, Patrick Journal of Chemical Theory and Computation, Vol. 10, Issue 6 https://doi.org/10.1021/ct500114m	journal	May 2014
Is ambient water inhomogeneous on the nanometer-length scale? Soper, A. K.; Teixeira, J.; Head-Gordon, T. Proceedings of the National Academy of Sciences, Vol. 107, Issue 12 https://doi.org/10.1073/pnas.0912158107	journal	March 2010
Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco The Journal of Physical Chemistry Letters, Vol. 3, Issue 24 https://doi.org/10.1021/jz3017733	journal	December 2012
Consequences of chain networks on thermodynamic, dielectric and structural properties for liquid water Head-Gordon, Teresa; Rick, Steven W. Phys. Chem. Chem. Phys., Vol. 9, Issue 1 https://doi.org/10.1039/b614742a	journal	January 2007
Probing the OH Stretch in Different Local Environments in Liquid Water Harada, Y.; Miyawaki, J.; Niwa, H. The Journal of Physical Chemistry Letters, Vol. 8, Issue 22 https://doi.org/10.1021/acs.jpclett.7b02060	journal	November 2017
Perspective on the structure of liquid water Nilsson, A.; Pettersson, L. G. M. Chemical Physics, Vol. 389, Issue 1-3 https://doi.org/10.1016/j.chemphys.2011.07.021	journal	November 2011
Probing the Local Structure of Liquid Water by X-ray Absorption Spectroscopy† Smith, Jared D.; Cappa, Christopher D.; Messer, Benjamin M. The Journal of Physical Chemistry B, Vol. 110, Issue 40 https://doi.org/10.1021/jp063661c	journal	October 2006
Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water Besley, Nicholas A. Chemical Physics Letters, Vol. 542 https://doi.org/10.1016/j.cplett.2012.05.059	journal	July 2012

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Temperature dependent anomalous fluctuations in water: shift of ≈1 kbar between experiment and classical force field simulations Pathak, Harshad; Späh, Alexander; Amann-Winkel, Katrin Molecular Physics, Vol. 117, Issue 22 https://doi.org/10.1080/00268976.2019.1649486	journal	August 2019
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A proposal for the structure of high- and low-density fluctuations in liquid water Camisasca, Gaia; Schlesinger, Daniel; Zhovtobriukh, Iurii The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5100875	journal	July 2019
Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches Michelitsch, Georg S.; Reuter, Karsten The Journal of Chemical Physics, Vol. 150, Issue 7 https://doi.org/10.1063/1.5083618	journal	February 2019
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Measurements of ultrafast dissociation in resonant inelastic x-ray scattering of water Yamazoe, Kosuke; Miyawaki, Jun; Niwa, Hideharu The Journal of Chemical Physics, Vol. 150, Issue 20 https://doi.org/10.1063/1.5081886	journal	May 2019
Molecular aggregation in liquid water: Laplace spectra and spectral clustering of H-bonded network Bakó, Imre; Csókás, Dániel; Pothoczki, Szilvia arXiv https://doi.org/10.48550/arxiv.2009.00955	text	January 2020
Translational and rotational dynamics of high and low density TIP4P/2005 water Camisasca, Gaia; Galamba, Nuno; Wikfeldt, Kjartan Thor The Journal of Chemical Physics, Vol. 150, Issue 22 https://doi.org/10.1063/1.5079956	journal	June 2019

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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