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- W3205499102 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." @default.
- W3205499102 created "2021-10-25" @default.
- W3205499102 creator A5024382354 @default.
- W3205499102 creator A5040038977 @default.
- W3205499102 creator A5049916092 @default.
- W3205499102 creator A5055043596 @default.
- W3205499102 creator A5065271277 @default.
- W3205499102 creator A5084088644 @default.
- W3205499102 date "2021-10-15" @default.
- W3205499102 modified "2023-10-11" @default.
- W3205499102 title "Helium Nanodroplet Infrared Action Spectroscopy of the Proton-Bound Dimer of Hydrogen Sulfate and Formate: Examining Nuclear Quantum Effects" @default.
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- W3205499102 doi "https://doi.org/10.1021/acs.jpca.1c05705" @default.
- W3205499102 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8558860" @default.