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  Helium Nanodroplet Infrared Action Spectroscopy of the Proton-Bound Dimer of Hydrogen Sulfate and Formate: Examining Nuclear Quantum Effects

Thomas, D., Taccone, M., Ober, K., Mucha, E., Meijer, G., & Helden, G. v. (2021). Helium Nanodroplet Infrared Action Spectroscopy of the Proton-Bound Dimer of Hydrogen Sulfate and Formate: Examining Nuclear Quantum Effects. The Journal of Physical Chemistry A, 125(42), 9279-9287. doi:10.1021/acs.jpca.1c05705.

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 Creators:
Thomas, Daniel1, 2, Author           
Taccone, Martin1, Author           
Ober, Katja1, Author           
Mucha, Eike1, Author           
Meijer, Gerard1, Author           
Helden, Gert von1, Author           
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1Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
2Department of Chemistry, University of Rhode Island, 140 Flagg Rd., Kingston, RI 02881, ou_persistent22              

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 Abstract: The proton-bound dimer of hydrogen sulfate and formate is an archetypal structure for ionic hydrogen-bonding complexes that contribute to biogenic aerosol nucleation. Of central importance for the structure and properties of this complex is the location of the bridging proton connecting the two conjugate base moieties. The potential energy surface for bridging proton translocation features two local minima, with the proton localized at either the formate or hydrogen sulfate moiety. However, electronic structure methods reveal a shallow potential energy surface governing proton translocation, with a barrier on the order of the zero-point energy. This shallow potential complicates structural assignment and necessitates a consideration of nuclear quantum effects. In this work, we probe the structure of this complex and its isotopologues, utilizing infrared (IR) action spectroscopy of ions captured in helium nanodroplets. The IR spectra indicate a structure in which a proton is shared between the hydrogen sulfate and formate moieties, HSO4-···H+···-OOCH. However, because of the nuclear quantum effects and vibrational anharmonicities associated with the shallow potential for proton translocation, the extent of proton displacement from the formate moiety remains unclear, requiring further experiments or more advanced theoretical treatments for additional insight.

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Language(s): eng - English
 Dates: 2021-09-272021-06-282021-10-152021-10-28
 Publication Status: Published in print
 Pages: 9
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpca.1c05705
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Title: The Journal of Physical Chemistry A
  Abbreviation : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: 9 Volume / Issue: 125 (42) Sequence Number: - Start / End Page: 9279 - 9287 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4