Theoretical optical and x-ray spectra of liquid and solid H,sub>2O

Vinson, J.; Kas, J. J.; Vila, F. D.; Rehr, J. J.; Shirley, E. L.

doi:10.1103/PhysRevB.85.045101

Title: Theoretical optical and x-ray spectra of liquid and solid H,sub>2O

Authors:: Vinson, J.; Kas, J. J.; Vila, F. D.; Rehr, J. J.; Shirley, E. L.

Publication Date:: Tue Jan 03 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1098521

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 85 Journal Issue: 4; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Vinson, J., Kas, J. J., Vila, F. D., Rehr, J. J., and Shirley, E. L. Theoretical optical and x-ray spectra of liquid and solid H,sub>2O.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.045101.

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                    Vinson, J., Kas, J. J., Vila, F. D., Rehr, J. J., & Shirley, E. L. Theoretical optical and x-ray spectra of liquid and solid H,sub>2O.  United States.  https://doi.org/10.1103/PhysRevB.85.045101

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                    Vinson, J., Kas, J. J., Vila, F. D., Rehr, J. J., and Shirley, E. L. Tue .  
"Theoretical optical and x-ray spectra of liquid and solid H,sub>2O".  United States.  https://doi.org/10.1103/PhysRevB.85.045101.

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@article{osti_1098521,

  title        = {Theoretical optical and x-ray spectra of liquid and solid H,sub>2O},

  author       = {Vinson, J. and Kas, J. J. and Vila, F. D. and Rehr, J. J. and Shirley, E. L.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.045101},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 4,

  volume       = 85,

  place        = {United States},

  year         = {Tue Jan 03 00:00:00 EST 2012},

  month        = {Tue Jan 03 00:00:00 EST 2012}

}

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https://doi.org/10.1103/PhysRevB.85.045101

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Works referenced in this record:

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Title: Theoretical optical and x-ray spectra of liquid and solid H,sub>2O

Citation Formats

The interpretation of X-ray absorption spectra of water and ice journal, October 2002

X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model journal, January 2006

Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations journal, May 2009

Recent water myths journal, June 2010

Collective oscillation in liquid water journal, May 1974

Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water journal, July 2007

Energetics of Hydrogen Bond Network Rearrangements in Liquid Water journal, October 2004

Projector augmented-wave method journal, December 1994

Optical Spectra of Hexagonal Ice journal, August 1981

X-Ray Raman Spectroscopic Study of Water in the Condensed Phases journal, March 2008

Response to Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water" journal, May 2005

X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations journal, May 2008

Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water" journal, May 2005

Many-pole model of inelastic losses in x-ray absorption spectra journal, November 2007

Scheme to calculate core hole–electron interactions in solids journal, October 2001

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

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

Spectroscopic probing of local hydrogen-bonding structures in liquid water journal, February 2002

Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding journal, January 2005

X-Ray Absorption Spectra of Water from First Principles Calculations journal, May 2006

Accurate Density Functional Calculations of Near-Edge X-Ray and Optical Absorption Spectra of Liquid Water Using Nonperiodic Boundary Conditions: The Role of Self-Interaction and Long-Range Effects journal, March 2008

Accurate and simple analytic representation of the electron-gas correlation energy journal, June 1992

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice journal, March 2010

Electronic excitations: density-functional versus many-body Green’s-function approaches journal, June 2002

X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view journal, March 2010

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water journal, May 2004

Ab Initio Calculation of Optical Spectra of Liquids: Many-Body Effects in the Electronic Excitations of Water journal, September 2006

On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data journal, May 2009

A brief introduction to the ABINIT software package journal, January 2005

Structure and hydrogen ordering in ices VI, VII, and VIII by neutron powder diffraction journal, October 1984

Theoretical x-ray absorption investigation of high pressure ice and compressed graphite journal, September 2007

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Half or full core hole in density functional theory X-ray absorption spectrum calculations of water? journal, January 2005

X-ray Raman spectroscopy at the oxygen K edge of water and ice: Implications on local structure models journal, September 2002

X-Ray Absorption Signatures of the Molecular Environment in Water and Ice journal, June 2010

Vibrational effects on SrTiO 3 Ti 1s absorption spectra studied using first-principles methods journal, August 2008

Local screening of a core hole: A real-space approach applied to hafnium oxide journal, October 2006

A random network model for water journal, April 1981

Bethe-Salpeter equation calculations of core excitation spectra journal, March 2011

Optical to UV spectra and birefringence of SiO 2 and TiO 2 : First-principles calculations with excitonic effects journal, November 2008

The interpretation of X-ray absorption spectra of water and ice
journal, October 2002

X-ray absorption spectrum of liquid water from molecular dynamics simulations: Asymmetric model
journal, January 2006

Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations
journal, May 2009

Recent water myths
journal, June 2010

Collective oscillation in liquid water
journal, May 1974

Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water
journal, July 2007

Energetics of Hydrogen Bond Network Rearrangements in Liquid Water
journal, October 2004

Projector augmented-wave method
journal, December 1994

Optical Spectra of Hexagonal Ice
journal, August 1981

X-Ray Raman Spectroscopic Study of Water in the Condensed Phases
journal, March 2008

Response to Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water"
journal, May 2005

X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations
journal, May 2008

Comment on "Energetics of Hydrogen Bond Network Rearrangements in Liquid Water"
journal, May 2005

Many-pole model of inelastic losses in x-ray absorption spectra
journal, November 2007

Scheme to calculate core hole–electron interactions in solids
journal, October 2001

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

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

Spectroscopic probing of local hydrogen-bonding structures in liquid water
journal, February 2002

Optical Absorption of Water: Coulomb Effects versus Hydrogen Bonding
journal, January 2005

X-Ray Absorption Spectra of Water from First Principles Calculations
journal, May 2006

Accurate Density Functional Calculations of Near-Edge X-Ray and Optical Absorption Spectra of Liquid Water Using Nonperiodic Boundary Conditions: The Role of Self-Interaction and Long-Range Effects
journal, March 2008

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice
journal, March 2010

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002

X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view
journal, March 2010

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water
journal, May 2004

Ab Initio Calculation of Optical Spectra of Liquids: Many-Body Effects in the Electronic Excitations of Water
journal, September 2006

On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data
journal, May 2009

A brief introduction to the ABINIT software package
journal, January 2005

Structure and hydrogen ordering in ices VI, VII, and VIII by neutron powder diffraction
journal, October 1984

Theoretical x-ray absorption investigation of high pressure ice and compressed graphite
journal, September 2007

Revisiting the total ion yield x-ray absorption spectra of liquid water microjets
journal, April 2008

Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
journal, January 2005

X-ray Raman spectroscopy at the oxygen K edge of water and ice: Implications on local structure models
journal, September 2002

X-Ray Absorption Signatures of the Molecular Environment in Water and Ice
journal, June 2010

Vibrational effects on SrTiO ₃ Ti 1s absorption spectra studied using first-principles methods
journal, August 2008

Local screening of a core hole: A real-space approach applied to hafnium oxide
journal, October 2006

A random network model for water
journal, April 1981

Bethe-Salpeter equation calculations of core excitation spectra
journal, March 2011

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journal, November 2008