2024
DOI: 10.1021/acs.jpca.4c00239
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Location of the Shared Proton in Proton-Bound Dimer Compound of Hydrogen Sulfate and Formate: Path Integral Molecular Dynamics Study

Taro Udagawa,
Hikaru Tanaka,
Kazuaki Kuwahata
et al.

Abstract: The structure of the proton-bound dimer compound of hydrogen sulfate and formate has been studied by considering nuclear quantum effects (NQEs) using the path integral molecular dynamics method. This study unveiled the location of the shared proton and answered the following question: “Is the shared proton localized on either an anion or located around the center of two anions?” We have elucidated that the shared proton is distributed in the region beyond the transition state due to the NQEs, even though the s… Show more

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