Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

Carpenter, William B.; Yu, Qi; Hack, John H.; Dereka, Bogdan; Bowman, Joel M.; Tokmakoff, Andrei

doi:10.1063/5.0020279

Title: Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

Journal Article · Wed Sep 23 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0020279· OSTI ID:1761055

^[1];

^[2];

^[1];

^[3];

^[1]

Univ. of Chicago, IL (United States)
Emory Univ., Atlanta, GA (United States); Yale Univ., New Haven, CT (United States)
Emory Univ., Atlanta, GA (United States)

The aqueous proton is a common and long-studied species in chemistry, yet there is currently intense interest devoted to understanding its hydration structure and transport dynamics. Typically described in terms of two limiting structures observed in gas-phase clusters, the Zundel H₅O₂⁺ and Eigen H₉O₄⁺ ions, the aqueous structure is less clear due to the heterogeneity of hydrogen bonding environments and room-temperature structural fluctuations in water. The linear infrared (IR) spectrum, which reports on structural configurations, is challenging to interpret because it appears as a continuum of absorption, and the underlying vibrational modes are strongly anharmonically coupled to each other. Recent two-dimensional IR (2D IR) experiments presented strong evidence for asymmetric Zundel-like motifs in solution, but true structure–spectrum correlations are missing and complicated by the anharmonicity of the system. In this study, we employ high-level vibrational self-consistent field/virtual state configuration interaction calculations to demonstrate that the 2D IR spectrum reports on a broad distribution of geometric configurations of the aqueous proton. We find that the diagonal 2D IR spectrum around 1200 cm^–1 is dominated by the proton stretch vibrations of Zundel-like and intermediate geometries, broadened by the heterogeneity of aqueous configurations. There is a wide distribution of multidimensional potential shapes for the proton stretching vibration with varying degrees of potential asymmetry and confinement. In conclusion, we find specific cross peak patterns due to aqueous Zundel-like species. These studies provide clarity on highly debated spectral assignments and stringent spectroscopic benchmarks for future simulations.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Univ. of Chicago, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0014305; CHE-1463552

OSTI ID:: 1761055

Alternate ID(s):: OSTI ID: 1664558

Journal Information:: Journal of Chemical Physics, Vol. 153, Issue 12; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

References (74)

Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H ⁺ (H ₂ O) ₃ , with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory Duong, Chinh H.; Gorlova, Olga; Yang, Nan The Journal of Physical Chemistry Letters, Vol. 8, Issue 16 https://doi.org/10.1021/acs.jpclett.7b01599	journal	August 2017
Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds Boyer, Mark A.; Marsalek, Ondrej; Heindel, Joseph P. The Journal of Physical Chemistry Letters, Vol. 10, Issue 5 https://doi.org/10.1021/acs.jpclett.8b03790	journal	February 2019
IR spectral assignments for the hydrated excess proton in liquid water Biswas, Rajib; Carpenter, William; Fournier, Joseph A. The Journal of Chemical Physics, Vol. 146, Issue 15 https://doi.org/10.1063/1.4980121	journal	April 2017
Dynamics of water probed with vibrational echo correlation spectroscopy Asbury, John B.; Steinel, Tobias; Kwak, Kyungwon The Journal of Chemical Physics, Vol. 121, Issue 24 https://doi.org/10.1063/1.1818107	journal	January 2004
Electric Field Fluctuations Drive Vibrational Dephasing in Water Eaves, Joel D.; Tokmakoff, Andrei; Geissler, Phillip L. The Journal of Physical Chemistry A, Vol. 109, Issue 42 https://doi.org/10.1021/jp051364m	journal	October 2005
Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton Swanson, Jessica M. J.; Simons, Jack The Journal of Physical Chemistry B, Vol. 113, Issue 15 https://doi.org/10.1021/jp810652v	journal	April 2009
The Structure of the Hydrogen Ion (H _aq ⁺ ) in Water Stoyanov, Evgenii S.; Stoyanova, Irina V.; Reed, Christopher A. Journal of the American Chemical Society, Vol. 132, Issue 5 https://doi.org/10.1021/ja9101826	journal	February 2010
Ab Initio Molecular Dynamics Simulation of the Solvation and Transport of H3O+ and OH- Ions in Water Tuckerman, Mark; Laasonen, Kari; Sprik, Michiel The Journal of Physical Chemistry, Vol. 99, Issue 16 https://doi.org/10.1021/j100016a003	journal	April 1995
Ultrafast 2D IR spectroscopy of the excess proton in liquid water Thämer, Martin; De Marco, Luigi; Ramasesha, Krupa Science, Vol. 350, Issue 6256 https://doi.org/10.1126/science.aab3908	journal	October 2015
Infrared Signature of Structures Associated with the H+(H2O)n (n = 6 to 27) Clusters Shin, J. -W. Science, Vol. 304, Issue 5674 https://doi.org/10.1126/science.1096466	journal	May 2004
Polarization-selective third-order spectroscopy of coupled vibronic states Golonzka, O.; Tokmakoff, A. The Journal of Chemical Physics, Vol. 115, Issue 1 https://doi.org/10.1063/1.1376144	journal	July 2001
A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions Bernal, J. D.; Fowler, R. H. The Journal of Chemical Physics, Vol. 1, Issue 8 https://doi.org/10.1063/1.1749327	journal	August 1933
Water vibrations have strongly mixed intra- and intermolecular character Ramasesha, Krupa; De Marco, Luigi; Mandal, Aritra Nature Chemistry, Vol. 5, Issue 11 https://doi.org/10.1038/nchem.1757	journal	September 2013
The nature of the hydrated excess proton in water Marx, Dominik; Tuckerman, Mark E.; Hutter, Jürg Nature, Vol. 397, Issue 6720 https://doi.org/10.1038/17579	journal	February 1999
Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H ₇ O ₃ ⁺ and H ₉ O ₄ ⁺ (Eigen) and Comparison with Experiment Yu, Qi; Bowman, Joel M. The Journal of Physical Chemistry A, Vol. 123, Issue 7 https://doi.org/10.1021/acs.jpca.8b11603	journal	November 2018
Benchmark Electronic Structure Calculations for H ₃ O ⁺ (H ₂ O) _n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction Heindel, Joseph P.; Yu, Qi; Bowman, Joel M. Journal of Chemical Theory and Computation, Vol. 14, Issue 9 https://doi.org/10.1021/acs.jctc.8b00598	journal	August 2018
Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy Dahms, Fabian; Fingerhut, Benjamin P.; Nibbering, Erik T. J. Science, Vol. 357, Issue 6350 https://doi.org/10.1126/science.aan5144	journal	July 2017
Communication: VSCF/VCI vibrational spectroscopy of H ₇ O 3 + and H ₉ O 4 + using high-level, many-body potential energy surface and dipole moment surfaces Yu, Qi; Bowman, Joel M. The Journal of Chemical Physics, Vol. 146, Issue 12 https://doi.org/10.1063/1.4979601	journal	March 2017
Entropic barriers in the kinetics of aqueous proton transfer Carpenter, William B.; Lewis, Nicholas H. C.; Fournier, Joseph A. The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5108907	journal	July 2019
Infrared spectra of the solvated hydronium ion: Vibrational predissociation spectroscopy of mass-selected H3O+.cntdot.(H2O)n.cntdot.(H2)m Okumura, M.; Yeh, L. I.; Myers, J. D. The Journal of Physical Chemistry, Vol. 94, Issue 9 https://doi.org/10.1021/j100372a014	journal	May 1990
Differences in the Vibrational Dynamics of H ₂ O and D ₂ O: Observation of Symmetric and Antisymmetric Stretching Vibrations in Heavy Water De Marco, Luigi; Carpenter, William; Liu, Hanchao The Journal of Physical Chemistry Letters, Vol. 7, Issue 10 https://doi.org/10.1021/acs.jpclett.6b00668	journal	April 2016
Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions Daly, Clyde A.; Streacker, Louis M.; Sun, Yuchen The Journal of Physical Chemistry Letters, Vol. 8, Issue 21 https://doi.org/10.1021/acs.jpclett.7b02435	journal	October 2017
Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions Fournier, Joseph A.; Carpenter, William B.; Lewis, Nicholas H. C. Nature Chemistry, Vol. 10, Issue 9 https://doi.org/10.1038/s41557-018-0091-y	journal	July 2018
Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water Fecko, C. J. Science, Vol. 301, Issue 5640 https://doi.org/10.1126/science.1087251	journal	September 2003
Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer Chen, Mohan; Zheng, Lixin; Santra, Biswajit Nature Chemistry, Vol. 10, Issue 4 https://doi.org/10.1038/s41557-018-0010-2	journal	March 2018
Dual-frequency 2D IR photon echo of a hydrogen bond Rubtsov, Igor V.; Kumar, Keshav; Hochstrasser, Robin M. Chemical Physics Letters, Vol. 402, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.12.083	journal	February 2005
Ultrafast vibrational relaxation of O–H bending and librational excitations in liquid H2O Huse, Nils; Ashihara, Satoshi; Nibbering, Erik T. J. Chemical Physics Letters, Vol. 404, Issue 4-6 https://doi.org/10.1016/j.cplett.2005.02.007	journal	March 2005
A bond-order analysis of the mechanism for hydrated proton mobility in liquid water Lapid, Hadas; Agmon, Noam; Petersen, Matt K. The Journal of Chemical Physics, Vol. 122, Issue 1 https://doi.org/10.1063/1.1814973	journal	January 2005
The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water Giberti, Federico; Hassanali, Ali A.; Ceriotti, Michele The Journal of Physical Chemistry B, Vol. 118, Issue 46 https://doi.org/10.1021/jp507752e	journal	November 2014
Spectral Signatures of Hydrated Proton Vibrations in Water Clusters Headrick, J. M. Science, Vol. 308, Issue 5729 https://doi.org/10.1126/science.1113094	journal	June 2005
Energiebänder der tunnelnden Überschuß-Protonen in flüssigen Säuren. Eine IR-spektroskopische Untersuchung der Natur der Gruppierungen H ₅ O ₂ ⁺ Zundel, G.; Metzger, H. Zeitschrift für Physikalische Chemie, Vol. 58, Issue 5_6 https://doi.org/10.1524/zpch.1968.58.5_6.225	journal	April 1968
MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories McGibbon, Robert T.; Beauchamp, Kyle A.; Harrigan, Matthew P. Biophysical Journal, Vol. 109, Issue 8 https://doi.org/10.1016/j.bpj.2015.08.015	journal	October 2015
Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water Markovitch, Omer; Chen, Hanning; Izvekov, Sergei The Journal of Physical Chemistry B, Vol. 112, Issue 31 https://doi.org/10.1021/jp804018y	journal	August 2008
Nonlinear two-dimensional vibrational spectroscopy of peptides Woutersen, Sander; Hamm, Peter Journal of Physics: Condensed Matter, Vol. 14, Issue 39 https://doi.org/10.1088/0953-8984/14/39/202	journal	September 2002
Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport Biswas, Rajib; Tse, Ying-Lung Steve; Tokmakoff, Andrei The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b09466	journal	November 2015
Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H ⁺ (H ₂ O) _{n =2–28} Clusters Fournier, Joseph A.; Wolke, Conrad T.; Johnson, Mark A. The Journal of Physical Chemistry A, Vol. 119, Issue 36 https://doi.org/10.1021/acs.jpca.5b04355	journal	July 2015
Sustainable hydrocarbon fuels by recycling CO 2 and H 2 O with renewable or nuclear energy Graves, Christopher; Ebbesen, Sune D.; Mogensen, Mogens Renewable and Sustainable Energy Reviews, Vol. 15, Issue 1 https://doi.org/10.1016/j.rser.2010.07.014	journal	January 2011
Hydrated Excess Protons in Acetonitrile/Water Mixtures: Solvation Species and Ultrafast Proton Motions Kundu, Achintya; Dahms, Fabian; Fingerhut, Benjamin P. The Journal of Physical Chemistry Letters, Vol. 10, Issue 9 https://doi.org/10.1021/acs.jpclett.9b00756	journal	April 2019
High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton Yu, Qi; Carpenter, William B.; Lewis, Nicholas H. C. The Journal of Physical Chemistry B, Vol. 123, Issue 33 https://doi.org/10.1021/acs.jpcb.9b05723	journal	July 2019
The vibrational spectrum of the hydrated proton: Comparison of experiment, simulation, and normal mode analysis Kim, Jeongho; Schmitt, Udo W.; Gruetzmacher, Julie A. The Journal of Chemical Physics, Vol. 116, Issue 2 https://doi.org/10.1063/1.1423327	journal	January 2002
Gas-Phase Infrared Spectrum of the Protonated Water Dimer Asmis, K. R. Science, Vol. 299, Issue 5611 https://doi.org/10.1126/science.1081634	journal	February 2003
Full-dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. I. Hamiltonian setup and analysis of the ground vibrational state Vendrell, Oriol; Gatti, Fabien; Lauvergnat, David The Journal of Chemical Physics, Vol. 127, Issue 18 https://doi.org/10.1063/1.2787588	journal	November 2007
Proton Transfer, Acid-Base Catalysis, and Enzymatic Hydrolysis. Part I: ELEMENTARY PROCESSES Eigen, M. Angewandte Chemie International Edition in English, Vol. 3, Issue 1 https://doi.org/10.1002/anie.196400011	journal	January 1964
Vibrational conical intersections in the water dimer Hamm, Peter; Stock, Gerhard Molecular Physics, Vol. 111, Issue 14-15 https://doi.org/10.1080/00268976.2013.782438	journal	April 2013
Vibrational spectroscopy of the hydrated hydronium cluster ions H ₃ O ⁺ ⋅(H ₂ O) _n ( n =1, 2, 3) Yeh, L. I.; Okumura, M.; Myers, J. D. The Journal of Chemical Physics, Vol. 91, Issue 12 https://doi.org/10.1063/1.457305	journal	December 1989
The Hydrated Excess Proton in the Zundel Cation H ₅ O ₂ ⁺ : The Role of Ultrafast Solvent Fluctuations Dahms, Fabian; Costard, Rene; Pines, Ehud Angewandte Chemie International Edition, Vol. 55, Issue 36 https://doi.org/10.1002/anie.201602523	journal	July 2016
Tracking Hydronium/Water Stretches in Magic H ₃ O ⁺ (H ₂ O) ₂₀ Clusters through High-level Quantum VSCF/VCI Calculations Yu, Qi; Bowman, Joel M. The Journal of Physical Chemistry A, Vol. 124, Issue 6 https://doi.org/10.1021/acs.jpca.9b11983	journal	January 2020
Über den Zustand des Protons (Hydroniumions) in wäßriger Lösung* Wicke, E.; Eigen, M.; Ackermann, Th. Zeitschrift für Physikalische Chemie, Vol. 1, Issue 5_6 https://doi.org/10.1524/zpch.1954.1.5_6.340	journal	June 1954
Quantum Local Monomer IR Spectrum of Liquid D ₂ O at 300 K from 0 to 4000 cm ^–1 Is in Near-Quantitative Agreement with Experiment Liu, Hanchao; Wang, Yimin; Bowman, Joel M. The Journal of Physical Chemistry B, Vol. 120, Issue 10 https://doi.org/10.1021/acs.jpcb.6b01722	journal	March 2016
Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases? Qu, Chen; Bowman, Joel M. Physical Chemistry Chemical Physics, Vol. 21, Issue 7 https://doi.org/10.1039/C8CP04990D	journal	January 2019
Gas phase infrared spectra of oxonium hydrate ions from 2 to 5 μ Schwarz, Harold A. The Journal of Chemical Physics, Vol. 67, Issue 12 https://doi.org/10.1063/1.434748	journal	December 1977
Proton-Induced Conformational and Hydration Dynamics in the Influenza A M2 Channel Watkins, Laura C.; Liang, Ruibin; Swanson, Jessica M. J. Journal of the American Chemical Society, Vol. 141, Issue 29 https://doi.org/10.1021/jacs.9b05136	journal	June 2019
Coherent 2D IR Spectroscopy: Molecular Structure and Dynamics in Solution Khalil, M.; Demirdöven, N.; Tokmakoff, A. The Journal of Physical Chemistry A, Vol. 107, Issue 27 https://doi.org/10.1021/jp0219247	journal	July 2003
Apparent Stoichiometry of Water in Proton Hydration and Proton Dehydration Reactions in CH ₃ CN/H ₂ O Solutions Kalish, Noa Ben-Menachem; Shandalov, Elisabetha; Kharlanov, Vladimir The Journal of Physical Chemistry A, Vol. 115, Issue 16 https://doi.org/10.1021/jp110873t	journal	April 2011
Protons and Hydroxide Ions in Aqueous Systems Agmon, Noam; Bakker, Huib J.; Campen, R. Kramer Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00736	journal	April 2016
Water Dynamics and Proton Transfer in Nafion Fuel Cell Membranes Moilanen, David E.; Spry, D. B.; Fayer, M. D. Langmuir, Vol. 24, Issue 8 https://doi.org/10.1021/la703358a	journal	April 2008
Permutationally Invariant Potential Energy Surfaces Qu, Chen; Yu, Qi; Bowman, Joel M. Annual Review of Physical Chemistry, Vol. 69, Issue 1 https://doi.org/10.1146/annurev-physchem-050317-021139	journal	April 2018
Decoding the spectroscopic features and time scales of aqueous proton defects Napoli, Joseph A.; Marsalek, Ondrej; Markland, Thomas E. The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5023704	journal	June 2018
Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory Roy, Santanu; Schenter, Gregory K.; Napoli, Joseph A. The Journal of Physical Chemistry B, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcb.0c02649	journal	June 2020
Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk Xu, Zhen-Hao; Meuwly, Markus The Journal of Physical Chemistry B, Vol. 123, Issue 46 https://doi.org/10.1021/acs.jpcb.9b03258	journal	October 2019
Multidimensional infrared spectroscopy of water. I. Vibrational dynamics in two-dimensional IR line shapes Loparo, Joseph J.; Roberts, Sean T.; Tokmakoff, Andrei The Journal of Chemical Physics, Vol. 125, Issue 19 https://doi.org/10.1063/1.2382895	journal	November 2006
Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics Vendrell, Oriol; Gatti, Fabien; Meyer, Hans-Dieter The Journal of Chemical Physics, Vol. 127, Issue 18 https://doi.org/10.1063/1.2787596	journal	November 2007
Understanding and Tracking the Excess Proton in Ab Initio Simulations; Insights from IR Spectra Li, Chenghan; Swanson, Jessica M. J. The Journal of Physical Chemistry B, Vol. 124, Issue 27 https://doi.org/10.1021/acs.jpcb.0c03615	journal	June 2020
Multidimensional infrared spectroscopy of water. II. Hydrogen bond switching dynamics Loparo, Joseph J.; Roberts, Sean T.; Tokmakoff, Andrei The Journal of Chemical Physics, Vol. 125, Issue 19 https://doi.org/10.1063/1.2382896	journal	November 2006
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer Heine, Nadja; Fagiani, Matias R.; Rossi, Mariana Journal of the American Chemical Society, Vol. 135, Issue 22 https://doi.org/10.1021/ja401359t	journal	May 2013
High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H ⁺ (H ₂ O) ₄ Find a Single Match to Experiment Yu, Qi; Bowman, Joel M. Journal of the American Chemical Society, Vol. 139, Issue 32 https://doi.org/10.1021/jacs.7b05459	journal	August 2017
MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules Bowman, Joel M.; Carter, Stuart; Huang, Xinchuan International Reviews in Physical Chemistry, Vol. 22, Issue 3 https://doi.org/10.1080/0144235031000124163	journal	July 2003
Correlated dynamics in aqueous proton diffusion Fischer, Sean A.; Dunlap, Brett I.; Gunlycke, Daniel Chemical Science, Vol. 9, Issue 35 https://doi.org/10.1039/c8sc01253a	journal	January 2018
Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II Taraphder, Srabani; Maupin, C. Mark; Swanson, Jessica M. J. The Journal of Physical Chemistry B, Vol. 120, Issue 33 https://doi.org/10.1021/acs.jpcb.6b02166	journal	April 2016
Prospects of CO₂ Utilization via Direct Heterogeneous Electrochemical Reduction Whipple, Devin T.; Kenis, Paul J. A. The Journal of Physical Chemistry Letters, Vol. 1, Issue 24, p. 3451-3458 https://doi.org/10.1021/jz1012627	journal	December 2010
Infrared Spectrum of the Hydrated Proton in Water Xu, Jianqing; Zhang, Yong; Voth, Gregory A. The Journal of Physical Chemistry Letters, Vol. 2, Issue 2 https://doi.org/10.1021/jz101536b	journal	December 2010
Picosecond Proton Transfer Kinetics in Water Revealed with Ultrafast IR Spectroscopy Carpenter, William B.; Fournier, Joseph A.; Lewis, Nicholas H. C. The Journal of Physical Chemistry B, Vol. 122, Issue 10 https://doi.org/10.1021/acs.jpcb.8b00118	journal	February 2018
Tracking Aqueous Proton Transfer by Two-Dimensional Infrared Spectroscopy and ab Initio Molecular Dynamics Simulations Yuan, Rongfeng; Napoli, Joseph A.; Yan, Chang ACS Central Science, Vol. 5, Issue 7 https://doi.org/10.1021/acscentsci.9b00447	journal	May 2019
Anharmonic exciton dynamics and energy dissipation in liquid water from two-dimensional infrared spectroscopy De Marco, Luigi; Fournier, Joseph A.; Thämer, Martin The Journal of Chemical Physics, Vol. 145, Issue 9 https://doi.org/10.1063/1.4961752	journal	September 2016

Similar Records

High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton

Journal Article · Tue Jul 30 00:00:00 EDT 2019 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1761055

Yu, Qi; Carpenter, William B.; Lewis, Nicholas H. C.; +2 more

IR spectral assignments for the hydrated excess proton in liquid water

Journal Article · Fri Apr 21 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1761055

Biswas, Rajib; Carpenter, William; Fournier, Joseph A.; +2 more

Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water

Journal Article · Wed Oct 19 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1761055

Biswas, Rajib; Carpenter, William; Voth, Gregory A.; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Probability theory
quantum state
chemical bonding
anharmonicity
potential energy surfaces
infrared spectroscopy
acids
two-dimensional optical spectoscopy

Title: Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

Citation Formats

References (74)

Similar Records

Related Subjects