Investigation of terahertz vibration-rotation tunneling spectra for the water octamer

Jeremy O. Richardson; David J. Wales; Stuart C. Althorpe; Ryan P. McLaughlin; Mark R. Viant; Orion Shih; Richard J. Saykally

doi:10.1021/jp311306a

Investigation of terahertz vibration-rotation tunneling spectra for the water octamer

Jeremy O. Richardson, David J. Wales, Stuart C. Althorpe^*, Ryan P. McLaughlin, Mark R. Viant, Orion Shih, Richard J. Saykally

^*Corresponding author for this work

Biosciences

Research output: Contribution to journal › Article › peer-review

Abstract

We report a combined theoretical and experimental study of the water octamer-h16. The calculations used the ring-polymer instanton method to compute tunnelling paths and splittings in full dimensionality. The experiments measured extensive high resolution spectra near 1.4 THz, for which isotope dilution experiments and group theoretical analysis support assignment to the octamer. Transitions appear as singlets, consistent with the instanton paths, which involve the breakage of two hydrogen-bonds and thus give tunneling splittings below experimental resolution.

Original language	English
Pages (from-to)	6960-6966
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	117
Issue number	32
DOIs	https://doi.org/10.1021/jp311306a
Publication status	Published - 15 Aug 2013

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp311306a

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abstract = "We report a combined theoretical and experimental study of the water octamer-h16. The calculations used the ring-polymer instanton method to compute tunnelling paths and splittings in full dimensionality. The experiments measured extensive high resolution spectra near 1.4 THz, for which isotope dilution experiments and group theoretical analysis support assignment to the octamer. Transitions appear as singlets, consistent with the instanton paths, which involve the breakage of two hydrogen-bonds and thus give tunneling splittings below experimental resolution.",

author = "Richardson, {Jeremy O.} and Wales, {David J.} and Althorpe, {Stuart C.} and McLaughlin, {Ryan P.} and Viant, {Mark R.} and Orion Shih and Saykally, {Richard J.}",

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AU - Richardson, Jeremy O.

AU - Wales, David J.

AU - Althorpe, Stuart C.

AU - McLaughlin, Ryan P.

AU - Viant, Mark R.

AU - Shih, Orion

AU - Saykally, Richard J.

PY - 2013/8/15

Y1 - 2013/8/15

N2 - We report a combined theoretical and experimental study of the water octamer-h16. The calculations used the ring-polymer instanton method to compute tunnelling paths and splittings in full dimensionality. The experiments measured extensive high resolution spectra near 1.4 THz, for which isotope dilution experiments and group theoretical analysis support assignment to the octamer. Transitions appear as singlets, consistent with the instanton paths, which involve the breakage of two hydrogen-bonds and thus give tunneling splittings below experimental resolution.

AB - We report a combined theoretical and experimental study of the water octamer-h16. The calculations used the ring-polymer instanton method to compute tunnelling paths and splittings in full dimensionality. The experiments measured extensive high resolution spectra near 1.4 THz, for which isotope dilution experiments and group theoretical analysis support assignment to the octamer. Transitions appear as singlets, consistent with the instanton paths, which involve the breakage of two hydrogen-bonds and thus give tunneling splittings below experimental resolution.

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DO - 10.1021/jp311306a

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 32

ER -

Investigation of terahertz vibration-rotation tunneling spectra for the water octamer

Abstract

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