Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage

Yang, Nan; Edington, Sean C.; Choi, Tae Hoon; Henderson, Elva V.; Heindel, Joseph P.; Xantheas, Sotiris S.; Jordan, Kenneth D.; Johnson, Mark A.

doi:10.1073/pnas.2017150117

Title: Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage

Abstract

We explore the kinetic processes that sustain equilibrium in a microscopic, finite system. This is accomplished by monitoring the spontaneous, time-dependent frequency evolution (the frequency autocorrelation) of a single OH oscillator, embedded in a water cluster held in a temperature-controlled ion trap. The measurements are carried out by applying two-color, infrared-infrared photodissociation mass spectrometry to the D3O+·(HDO)(D2O)19isotopologue of the “magic number” protonated water cluster, H+·(H2O)21. The OH group can occupy any one of the five spectroscopically distinct sites in the distorted pentagonal dodecahedron cage structure. The OH frequency is observed to evolve over tens of milliseconds in the temperature range (90 to 120 K). Starting at 100 K, large “jumps” are observed between two OH frequencies separated by ~300 cm-1, indicating migration of the OH group from the bound OH site at 3,350 cm-1to the free position at 3,686 cm-1. Increasing the temperature to 110 K leads to partial interconversion among many sites. All sites are observed to interconvert at 120 K such that the distribution of the unique OH group among them adopts the form one would expect for a canonical ensemble. The spectral dynamics displayed by the clusters thus offer an unprecedented view into the molecular-level processes thatmore »« less

Authors:

;

; Choi, Tae Hoon;

; Heindel, Joseph P.;

; Jordan, Kenneth D.;

Publication Date:: Tue Oct 06 00:00:00 EDT 2020

Research Org.:: Yale Yale Univ., New Haven, CT (United States); Yale Univ., New Haven, CT (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

OSTI Identifier:: 1670503

Alternate Identifier(s):: OSTI ID: 1679946; OSTI ID: 1679947; OSTI ID: 1679950

Grant/Contract Number:: FG02-06ER15800; FG02-00ER15066; AC02-05CH11231; FG02-00ER15006; FA9550-17-1-0267

Resource Type:: Published Article

Journal Name:: Proceedings of the National Academy of Sciences of the United States of America

Additional Journal Information:: Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 117 Journal Issue: 42; Journal ID: ISSN 0027-8424

Publisher:: National Academy of Sciences

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; spectral diffusion; water; water cluster; large-amplitude motion; reaction kinetics

Citation Formats


                    Yang, Nan, Edington, Sean C., Choi, Tae Hoon, Henderson, Elva V., Heindel, Joseph P., Xantheas, Sotiris S., Jordan, Kenneth D., and Johnson, Mark A. Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage.  United States: N. p., 2020. 
Web.  doi:10.1073/pnas.2017150117.

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                    Yang, Nan, Edington, Sean C., Choi, Tae Hoon, Henderson, Elva V., Heindel, Joseph P., Xantheas, Sotiris S., Jordan, Kenneth D., & Johnson, Mark A. Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage.  United States.  https://doi.org/10.1073/pnas.2017150117

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                    Yang, Nan, Edington, Sean C., Choi, Tae Hoon, Henderson, Elva V., Heindel, Joseph P., Xantheas, Sotiris S., Jordan, Kenneth D., and Johnson, Mark A. Tue .  
"Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage".  United States.  https://doi.org/10.1073/pnas.2017150117.

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@article{osti_1670503,

  title        = {Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage},

  author       = {Yang, Nan and Edington, Sean C. and Choi, Tae Hoon and Henderson, Elva V. and Heindel, Joseph P. and Xantheas, Sotiris S. and Jordan, Kenneth D. and Johnson, Mark A.},

  abstractNote = {We explore the kinetic processes that sustain equilibrium in a microscopic, finite system. This is accomplished by monitoring the spontaneous, time-dependent frequency evolution (the frequency autocorrelation) of a single OH oscillator, embedded in a water cluster held in a temperature-controlled ion trap. The measurements are carried out by applying two-color, infrared-infrared photodissociation mass spectrometry to the D3O+·(HDO)(D2O)19isotopologue of the “magic number” protonated water cluster, H+·(H2O)21. The OH group can occupy any one of the five spectroscopically distinct sites in the distorted pentagonal dodecahedron cage structure. The OH frequency is observed to evolve over tens of milliseconds in the temperature range (90 to 120 K). Starting at 100 K, large “jumps” are observed between two OH frequencies separated by ~300 cm-1, indicating migration of the OH group from the bound OH site at 3,350 cm-1to the free position at 3,686 cm-1. Increasing the temperature to 110 K leads to partial interconversion among many sites. All sites are observed to interconvert at 120 K such that the distribution of the unique OH group among them adopts the form one would expect for a canonical ensemble. The spectral dynamics displayed by the clusters thus offer an unprecedented view into the molecular-level processes that drive spectral diffusion in an extended network of water molecules.},

  doi          = {10.1073/pnas.2017150117},

  journal      = {Proceedings of the National Academy of Sciences of the United States of America},

  number       = 42,

  volume       = 117,

  place        = {United States},

  year         = {Tue Oct 06 00:00:00 EDT 2020},

  month        = {Tue Oct 06 00:00:00 EDT 2020}

}

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Title: Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage

Abstract

Citation Formats

Infrared Population Transfer Spectroscopy of Cryo-Cooled Ions: Quantitative Tests of the Effects of Collisional Cooling on the Room Temperature Conformer Populations journal, February 2018

Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity journal, February 2018

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Accurate evaporation rates of pure and doped water clusters in vacuum: A statistico-dynamical approach journal, January 2010

FT-ICR Studies of Solvation Effects in Ionic Water Cluster Reactions journal, November 2000

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Water clusters: Contributions of binding energy and entropy to stability journal, November 1993

Unimolecular Reaction Kinetics in the High-Pressure Limit without Collisions journal, January 1996

BIRD (blackbody infrared radiative dissociation): Evolution, principles, and applications journal, January 2004

Gas-phase calorimetry of protonated water clusters journal, April 2012

Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide–dihydrate complex journal, March 2019

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journal, February 2018

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journal, August 1991

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journal, January 2020

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journal, August 2008

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journal, April 2008

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Low-lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H ₂ O) ₂₀ and (H ₃ O) ⁺ (H ₂ O) ₂₀
journal, February 2012

Deconstructing water’s diffuse OH stretching vibrational spectrum with cold clusters
journal, April 2019

Accurate evaporation rates of pure and doped water clusters in vacuum: A statistico-dynamical approach
journal, January 2010

FT-ICR Studies of Solvation Effects in Ionic Water Cluster Reactions
journal, November 2000

Experimental nanocalorimetry of protonated and deprotonated water clusters
journal, April 2014

Hydrogen bonds in liquid water are broken only fleetingly
journal, August 2005

Water clusters: Contributions of binding energy and entropy to stability
journal, November 1993

Unimolecular Reaction Kinetics in the High-Pressure Limit without Collisions
journal, January 1996

BIRD (blackbody infrared radiative dissociation): Evolution, principles, and applications
journal, January 2004

Gas-phase calorimetry of protonated water clusters
journal, April 2012

Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide–dihydrate complex
journal, March 2019

Isolation of site-specific anharmonicities of individual water molecules in the I − ·(H 2 O) 2 complex using tag-free, isotopomer selective IR-IR double resonance
journal, December 2017

Ion-Trap-Performance Enhancement Utilizing Pulsed Buffer-Gas Introduction
journal, July 2018

Atlas of putative minima and low-lying energy networks of water clusters n = 3–25
journal, December 2019

Isotopic Dilution Study of the Water/Vapor Interface by Phase-Sensitive Sum-Frequency Vibrational Spectroscopy
journal, March 2009

Water Jump Reorientation: From Theoretical Prediction to Experimental Observation
journal, July 2011

Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster
journal, May 2014

Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water
journal, September 2003

Effects of Temperature on Cs ⁺ (H ₂ O) ₂₀ Clathrate Structure
journal, July 2020

Slow hydrogen-bond switching dynamics at the water surface revealed by theoretical two-dimensional sum-frequency spectroscopy
journal, January 2013

Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis
journal, November 2015