Vacuum ultraviolet spectroscopy of the lowest-lying electronic state in subcritical and supercritical water

Marin, Timothy W.; Janik, Ireneusz; Bartels, David M.; Chipman, Daniel M.

doi:10.1038/ncomms15435

Title: Vacuum ultraviolet spectroscopy of the lowest-lying electronic state in subcritical and supercritical water

Journal Article · Wed May 17 00:00:00 EDT 2017 · Nature Communications

DOI: https://doi.org/10.1038/ncomms15435 · OSTI ID:1389785

Marin, Timothy W. ^[1]; Janik, Ireneusz ^[2]; Bartels, David M. ^[2]; Chipman, Daniel M. ^[2]

Benedictine Univ., Lisle, IL (United States); Benedictine University
Notre Dame Radiation Lab., Notre Dame, IN (United States)

The nature and extent of hydrogen bonding in water has been scrutinized for decades, including how it manifests in optical properties. Here we report vacuum ultraviolet absorption spectra for the lowest-lying electronic state of subcritical and supercritical water. For subcritical water, the spectrum redshifts considerably with increasing temperature, demonstrating the gradual breakdown of the hydrogen-bond network. Tuning the density at 381°C gives insight into the extent of hydrogen bonding in supercritical water. The known gas-phase spectrum, including its vibronic structure, is duplicated in the low-density limit. With increasing density, the spectrum blueshifts and the vibronic structure is quenched as the water monomer becomes electronically perturbed. Fits to the supercritical water spectra demonstrate consistency with dimer/trimer fractions calculated from the water virial equation of state and equilibrium constants. As a result, using the known water dimer interaction potential, we estimate the critical distance between molecules (ca. 4.5 Å) needed to explain the vibronic structure quenching.

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Research Organization:: Univ. of Notre Dame, Notre Dame, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: FC02-04ER15533

OSTI ID:: 1389785

Journal Information:: Nature Communications, Journal Name: Nature Communications Vol. 8; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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