skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

Abstract

Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this Paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weakermore » H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. Lastly, the simulated spectra indicate that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.« less

Authors:
 [1];  [2];  [1]
  1. Univ. of Kansas, Lawrence, KS (United States)
  2. Sorbonne Univ., Paris (France)
Publication Date:
Research Org.:
Univ. of Kansas, Lawrence, KS (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1252733
Alternate Identifier(s):
OSTI ID: 1254032
Grant/Contract Number:  
FG02-05ER15708
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; 36 MATERIALS SCIENCE; infrared spectra; silica; Raman spectra; hydrogen bonding; linewidths

Citation Formats

Burris, Paul C., Laage, Damien, and Thompson, Ward H. Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores. United States: N. p., 2016. Web. doi:10.1063/1.4949766.
Burris, Paul C., Laage, Damien, & Thompson, Ward H. Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores. United States. doi:10.1063/1.4949766.
Burris, Paul C., Laage, Damien, and Thompson, Ward H. Fri . "Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores". United States. doi:10.1063/1.4949766. https://www.osti.gov/servlets/purl/1252733.
@article{osti_1252733,
title = {Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores},
author = {Burris, Paul C. and Laage, Damien and Thompson, Ward H.},
abstractNote = {Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this Paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. Lastly, the simulated spectra indicate that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra.},
doi = {10.1063/1.4949766},
journal = {Journal of Chemical Physics},
number = 19,
volume = 144,
place = {United States},
year = {2016},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Structure and dynamic properties of liquids confined in MCM-41 mesopores
journal, February 2007

  • Yamaguchi, T.; Yoshida, K.; Smirnov, P.
  • The European Physical Journal Special Topics, Vol. 141, Issue 1
  • DOI: 10.1140/epjst/e2007-00010-6

Vibrational Dynamics of Water within Mesoporous Materials at Different Hydration Levels during Adsorption and Desorption Processes
journal, September 2009

  • Huang, Xiu F.; Wang, Qiang; Liu, Xiao X.
  • The Journal of Physical Chemistry C, Vol. 113, Issue 43
  • DOI: 10.1021/jp9051566

Confined geometry effects on reorientational dynamics of molecular liquids in porous silica glasses
journal, November 1991

  • Liu, G.; Li, Y.; Jonas, J.
  • The Journal of Chemical Physics, Vol. 95, Issue 9
  • DOI: 10.1063/1.461501

Molecular Dynamics Simulation of Aerosol-OT Reverse Micelles
journal, November 2009

  • Chowdhary, Janamejaya; Ladanyi, Branka M.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 45
  • DOI: 10.1021/jp906915q

Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments?
journal, November 2007


Dynamics of Nanoscopic Water:  Vibrational Echo and Infrared Pump−Probe Studies of Reverse Micelles
journal, November 2005

  • Piletic, Ivan R.; Tan, Howe-Siang; Fayer, M. D.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 45
  • DOI: 10.1021/jp051837p

IR and Raman spectra of liquid water: Theory and interpretation
journal, June 2008

  • Auer, B. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 128, Issue 22
  • DOI: 10.1063/1.2925258

Diffusion of Simple Liquids in Porous Sol-Gel Glass
journal, November 1995

  • Koone, N.; Shao, Y.; Zerda, T. W.
  • The Journal of Physical Chemistry, Vol. 99, Issue 46
  • DOI: 10.1021/j100046a025

A new insight on the hydrogen bonding structures of nanoconfined water: a Raman study
journal, January 2008

  • Crupi, Vincenza; Interdonato, Salvatore; Longo, Francesca
  • Journal of Raman Spectroscopy, Vol. 39, Issue 2
  • DOI: 10.1002/jrs.1857

IR investigations of water structure in Aerosol OT reverse micellar aggregates
journal, May 1993

  • Onori, Giuseppe; Santucci, Aldo
  • The Journal of Physical Chemistry, Vol. 97, Issue 20
  • DOI: 10.1021/j100122a040

Simulations of Infrared Spectra of Nanoconfined Liquids: Acetonitrile Confined in Nanoscale, Hydrophilic Silica Pores
journal, March 2009

  • Morales, Christine M.; Thompson, Ward H.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 10
  • DOI: 10.1021/jp8072969

Computational Studies of Pressure, Temperature, and Surface Effects on the Structure and Thermodynamics of Confined Water
journal, May 2012


Water DynamicsThe Effects of Ions and Nanoconfinement
journal, May 2008

  • Park, Sungnam; Moilanen, David E.; Fayer, M. D.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 17
  • DOI: 10.1021/jp7121856

Neutron Scattering and Dielectric Studies on Dynamics of Methanol and Ethanol Confined in MCM-41
journal, July 2008

  • Takahara, Shuichi; Kittaka, Shigeharu; Mori, Toshinori
  • The Journal of Physical Chemistry C, Vol. 112, Issue 37
  • DOI: 10.1021/jp8015062

Vibrational Spectroscopy and Dynamics of Water Confined inside Reverse Micelles
journal, November 2009

  • Pieniazek, Piotr A.; Lin, Yu-Shan; Chowdhary, Janamejaya
  • The Journal of Physical Chemistry B, Vol. 113, Issue 45
  • DOI: 10.1021/jp906784t

Taking apart the two-dimensional infrared vibrational echo spectra: More information and elimination of distortions
journal, May 2008

  • Kwak, Kyungwon; Rosenfeld, Daniel E.; Fayer, M. D.
  • The Journal of Chemical Physics, Vol. 128, Issue 20
  • DOI: 10.1063/1.2927906

Supercooling and freezing processes in nanoconfined water by time-resolved optical Kerr effect spectroscopy
journal, April 2015


Origins of the non-exponential reorientation dynamics of nanoconfined water
journal, November 2014

  • Fogarty, Aoife C.; Duboué-Dijon, Elise; Laage, Damien
  • The Journal of Chemical Physics, Vol. 141, Issue 18
  • DOI: 10.1063/1.4896983

Ultrafast Vibrational Dynamics of Water Confined in Phospholipid Reverse Micelles
journal, May 2012

  • Costard, Rene; Levinger, Nancy E.; Nibbering, Erik T. J.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 19
  • DOI: 10.1021/jp3039016

Rotational and vibrational relaxation of small molecules in porous silica gels
journal, September 1990

  • Nikiel, L.; Hopkins, B.; Zerda, T. W.
  • The Journal of Physical Chemistry, Vol. 94, Issue 19
  • DOI: 10.1021/j100382a028

Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H2O and D2O
journal, May 2004

  • Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 120, Issue 17
  • DOI: 10.1063/1.1683072

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Testing the Core/Shell Model of Nanoconfined Water in Reverse Micelles Using Linear and Nonlinear IR Spectroscopy
journal, April 2006

  • Piletic, Ivan R.; Moilanen, David E.; Spry, D. B.
  • The Journal of Physical Chemistry A, Vol. 110, Issue 15
  • DOI: 10.1021/jp061065c

Structure and dynamics of water confined in silica nanopores
journal, November 2011

  • Milischuk, Anatoli A.; Ladanyi, Branka M.
  • The Journal of Chemical Physics, Vol. 135, Issue 17
  • DOI: 10.1063/1.3657408

Low Temperature Properties of Acetonitrile Confined in MCM-41
journal, December 2005

  • Kittaka, Shigeharu; Iwashita, Takafumi; Serizawa, Akihiro
  • The Journal of Physical Chemistry B, Vol. 109, Issue 49
  • DOI: 10.1021/jp052476g

Confinement Effects on the Dynamics of Liquid Carbon Disulfide
journal, October 1995

  • Wallen, S. L.; Nikiel, L.; Yi, J.
  • The Journal of Physical Chemistry, Vol. 99, Issue 42
  • DOI: 10.1021/j100042a014

Confined Polar Mixtures within Cylindrical Nanocavities
journal, June 2010

  • Rodriguez, Javier; Elola, M. Dolores; Laria, Daniel
  • The Journal of Physical Chemistry B, Vol. 114, Issue 23
  • DOI: 10.1021/jp101836b

Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces
journal, November 2014

  • Roy, S.; Gruenbaum, S. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 141, Issue 18
  • DOI: 10.1063/1.4895546

Molecular dynamics simulation of water confined in a nanopore of amorphous silica
journal, December 2009


Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond
journal, May 2008


Analysis of Water in Confined Geometries and at Interfaces
journal, June 2010


Water Dynamics in Salt Solutions Studied with Ultrafast Two-Dimensional Infrared (2D IR) Vibrational Echo Spectroscopy
journal, September 2009

  • Fayer, Michael D.; Moilanen, David E.; Wong, Daryl
  • Accounts of Chemical Research, Vol. 42, Issue 9
  • DOI: 10.1021/ar900043h

Raman Study of Vibrational and Rotational Relaxation of Liquid Benzene- d 6 Confined to Nanoporous Silica Glasses
journal, January 1996

  • Yi, J.; Jonas, J.
  • The Journal of Physical Chemistry, Vol. 100, Issue 42
  • DOI: 10.1021/jp9613955

Non-exponential kinetic behaviour of confined water
journal, January 2000


Thermodynamic Driving Forces for Dye Molecule Position and Orientation in Nanoconfined Solvents
journal, September 2014

  • Harvey, Jacob A.; Thompson, Ward H.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 29
  • DOI: 10.1021/jp509051n

Ultrafast Dynamics in Reverse Micelles
journal, May 2009


Structure of Methanol Confined in MCM-41 Investigated by Large-Angle X-ray Scattering Technique
journal, January 2005

  • Takamuku, Toshiyuki; Maruyama, Hirokazu; Kittaka, Shigeharu
  • The Journal of Physical Chemistry B, Vol. 109, Issue 2
  • DOI: 10.1021/jp047359k

Local hydrogen bonding dynamics and collective reorganization in water: Ultrafast infrared spectroscopy of HOD/D2O
journal, February 2005

  • Fecko, Christopher J.; Loparo, Joseph J.; Roberts, Sean T.
  • The Journal of Chemical Physics, Vol. 122, Issue 5
  • DOI: 10.1063/1.1839179

Solvation Dynamics and Proton Transfer in Nanoconfined Liquids
journal, May 2011


Vibrational spectroscopy of water in hydrated lipid multi-bilayers. II. Two-dimensional infrared and peak shift observables within different theoretical approximations
journal, October 2011

  • Gruenbaum, Scott M.; Pieniazek, Piotr A.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 135, Issue 16
  • DOI: 10.1063/1.3655671

A trapped water network in nanoporous material: the role of interfaces
journal, January 2011

  • Le Caër, S.; Pin, S.; Esnouf, S.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 39
  • DOI: 10.1039/c1cp21980d

Comparison of the Orientational Dynamics of Water Confined in Hydrophobic and Hydrophilic Nanopores
journal, October 2002

  • Scodinu, Alessandra; Fourkas, John T.
  • The Journal of Physical Chemistry B, Vol. 106, Issue 40
  • DOI: 10.1021/jp026349l

Orientational Dynamics of Liquids Confined in Nanoporous Sol−Gel Glasses Studied by Optical Kerr Effect Spectroscopy
journal, August 2003

  • Farrer, Richard A.; Fourkas, John T.
  • Accounts of Chemical Research, Vol. 36, Issue 8
  • DOI: 10.1021/ar0200302

Testing a Two-State Model of Nanoconfined Liquids:  Conformational Equilibrium of Ethylene Glycol in Amorphous Silica Pores
journal, December 2006

  • Gulmen, Tolga S.; Thompson, Ward H.
  • Langmuir, Vol. 22, Issue 26
  • DOI: 10.1021/la062285k

Reorientation dynamics of nanoconfined water: Power-law decay, hydrogen-bond jumps, and test of a two-state model
journal, January 2012

  • Laage, Damien; Thompson, Ward H.
  • The Journal of Chemical Physics, Vol. 136, Issue 4
  • DOI: 10.1063/1.3679404

Geometry and Nanolength Scales versus Interface Interactions: Water Dynamics in AOT Lamellar Structures and Reverse Micelles
journal, June 2009

  • Moilanen, David E.; Fenn, Emily E.; Wong, Daryl
  • Journal of the American Chemical Society, Vol. 131, Issue 23
  • DOI: 10.1021/ja901950b

Molecular Dynamics Simulations of the Interior of Aqueous Reverse Micelles
journal, February 2000

  • Faeder, J.; Ladanyi, B. M.
  • The Journal of Physical Chemistry B, Vol. 104, Issue 5
  • DOI: 10.1021/jp993076u

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984


Infrared and Raman Line Shapes of Dilute HOD in Liquid H 2 O and D 2 O from 10 to 90 °C
journal, July 2005

  • Corcelli, S. A.; Skinner, J. L.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 28
  • DOI: 10.1021/jp0506540

Neutron Scattering Study on Dynamics of Water Molecules in MCM-41. 2. Determination of Translational Diffusion Coefficient
journal, June 2005

  • Takahara, Shuichi; Sumiyama, Naoya; Kittaka, Shigeharu
  • The Journal of Physical Chemistry B, Vol. 109, Issue 22
  • DOI: 10.1021/jp046036l

Interoscillator coupling effects on the OH stretching band of liquid water
journal, January 1992

  • Hare, D. E.; Sorensen, C. M.
  • The Journal of Chemical Physics, Vol. 96, Issue 1
  • DOI: 10.1063/1.462852

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Raman spectroscopy: Probing dynamics of water molecules confined in nanoporous silica glasses
journal, February 2007


Confinement or the Nature of the Interface? Dynamics of Nanoscopic Water
journal, November 2007

  • Moilanen, David E.; Levinger, Nancy E.; Spry, D. B.
  • Journal of the American Chemical Society, Vol. 129, Issue 46
  • DOI: 10.1021/ja073977d

A comparative study on bulk and nanoconfined water by time-resolved optical Kerr effect spectroscopy
journal, January 2013

  • Taschin, Andrea; Bartolini, Paolo; Marcelli, Agnese
  • Faraday Discussions, Vol. 167
  • DOI: 10.1039/c3fd00060e

Anomalous dynamics of water confined in MCM-41 at different hydrations
journal, June 2010


X-ray diffraction study on monolayer and capillary-condensed acetonitrile in mesoporous MCM-41 at low temperatures
journal, November 2011


Dynamics of Nanoconfined Supercooled Liquids
journal, May 2011


“Similarities” between confined and supercooled water
journal, January 2009

  • Ricci, Maria Antonietta; Bruni, Fabio; Giuliani, Alessia
  • Faraday Discuss., Vol. 141
  • DOI: 10.1039/b805706k

Finite Size Effects on Hydrogen Bonds in Confined Water
journal, October 2008

  • Musat, Raluca; Renault, Jean Philippe; Candelaresi, Marco
  • Angewandte Chemie International Edition, Vol. 47, Issue 42
  • DOI: 10.1002/anie.200802630

Femtosecond OH Bending Dynamics of Water Nanopools Confined In Reverse Micelles
journal, May 2013

  • Costard, Rene; Elsaesser, Thomas
  • The Journal of Physical Chemistry B, Vol. 117, Issue 49
  • DOI: 10.1021/jp403559d

Water structure, dynamics, and vibrational spectroscopy in sodium bromide solutions
journal, October 2009

  • Lin, Y. -S.; Auer, B. M.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 131, Issue 14
  • DOI: 10.1063/1.3242083

Raman scattering study of liquid ethylene glycol confined to nanoporous silica glasses
journal, January 2001

  • Luo, Ren-Sheng; Jonas, Jiri
  • Journal of Raman Spectroscopy, Vol. 32, Issue 11
  • DOI: 10.1002/jrs.786

Water dynamics in large and small reverse micelles: From two ensembles to collective behavior
journal, July 2009

  • Moilanen, David E.; Fenn, Emily E.; Wong, Daryl
  • The Journal of Chemical Physics, Vol. 131, Issue 1
  • DOI: 10.1063/1.3159779

Water dynamics in silica nanopores: The self-intermediate scattering functions
journal, June 2012

  • Milischuk, Anatoli A.; Krewald, Vera; Ladanyi, Branka M.
  • The Journal of Chemical Physics, Vol. 136, Issue 22
  • DOI: 10.1063/1.4724101

Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy
journal, June 2013

  • Gruenbaum, S. M.; Tainter, C. J.; Shi, L.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 7
  • DOI: 10.1021/ct400292q

Molecular Simulation of the Phase Behavior of Water Confined in Silica Nanopores
journal, June 2007

  • Shirono, Katsuhiro; Daiguji, Hirofumi
  • The Journal of Physical Chemistry C, Vol. 111, Issue 22
  • DOI: 10.1021/jp067380g

Dynamics of Water Confined in Reversed Micelles: Multidimensional Vibrational Spectroscopy Study
journal, September 2013

  • Bakulin, Artem A.; Cringus, Dan; Pieniazek, Piotr A.
  • The Journal of Physical Chemistry B, Vol. 117, Issue 49
  • DOI: 10.1021/jp405853j

Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O
journal, June 2007

  • Auer, B.; Kumar, R.; Schmidt, J. R.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 36
  • DOI: 10.1073/pnas.0701482104

Water Dynamics at the Interface in AOT Reverse Micelles
journal, June 2009

  • Moilanen, David E.; Fenn, Emily E.; Wong, Daryl
  • The Journal of Physical Chemistry B, Vol. 113, Issue 25
  • DOI: 10.1021/jp902004r

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

Polarizability anisotropy relaxation in nanoconfinement: Molecular simulation study of water in cylindrical silica pores
journal, November 2014

  • Milischuk, Anatoli A.; Ladanyi, Branka M.
  • The Journal of Chemical Physics, Vol. 141, Issue 18
  • DOI: 10.1063/1.4896218

Dynamics of Water Confined in Clay Minerals
journal, June 2012

  • Le Caër, S.; Lima, M.; Gosset, D.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 23
  • DOI: 10.1021/jp302520t

Raman study of vibrational dephasing in liquid CH 3 CN and CD 3 CN
journal, April 1977

  • Schroeder, J.; Schiemann, V. H.; Sharko, P. T.
  • The Journal of Chemical Physics, Vol. 66, Issue 7
  • DOI: 10.1063/1.434296

“Similarities” between confined and supercooled water
journal, January 2009

  • Ricci, Maria Antonietta; Bruni, Fabio; Giuliani, Alessia
  • Faraday Discuss., Vol. 141
  • DOI: 10.1039/B805706K

Dynamics of confined methyl iodide studied by Raman spectroscopy
journal, January 2000


Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


    Works referencing / citing this record:

    Hydration in silica based mesoporous materials: a DFT model
    journal, January 2016

    • Gierada, Maciej; Petit, Ivan; Handzlik, Jarosław
    • Physical Chemistry Chemical Physics, Vol. 18, Issue 48
    • DOI: 10.1039/c6cp05460a

    Water-anion hydrogen bonding dynamics: Ultrafast IR experiments and simulations
    journal, June 2017

    • Yamada, Steven A.; Thompson, Ward H.; Fayer, Michael D.
    • The Journal of Chemical Physics, Vol. 146, Issue 23
    • DOI: 10.1063/1.4984766