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<p>The structures of the deprotonated formic acid dimer anion (DFAD⁻) were investigated using path-integral molecular dynamics (PIMD) to clarify nuclear quantum effects (NQEs) on hydrogen-bonded protons. Three low-energy conformers were examined. Static electronic structure calculations reveal extremely low proton transfer barriers in two conformers, while the most stable conformer exhibits a localized proton. PIMD simulations show that NQEs eliminate the proton transfer barriers in the former cases, yielding a symmetrically shared proton, whereas proton localization persists in the latter. Analyses of structural distributions and proton delocalization demonstrate that NQEs qualitatively alter hydrogen-bond structures, highlighting the necessity of PIMD for accurately describing proton-bound dimers.</p>

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Nuclear quantum effects on proton sharing in the deprotonated formic acid dimer anion revealed by path-integral molecular dynamics simulations

  • 期刊论文

  • 发表日期：

    2026年3月5日

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  • Masanari Natsume,
  • Hikaru Tanaka,
  • Kazuaki Kuwahata,
  • Masanori Tachikawa,
  • Taro Udagawa

摘要

The structures of the deprotonated formic acid dimer anion (DFAD⁻) were investigated using path-integral molecular dynamics (PIMD) to clarify nuclear quantum effects (NQEs) on hydrogen-bonded protons. Three low-energy conformers were examined. Static electronic structure calculations reveal extremely low proton transfer barriers in two conformers, while the most stable conformer exhibits a localized proton. PIMD simulations show that NQEs eliminate the proton transfer barriers in the former cases, yielding a symmetrically shared proton, whereas proton localization persists in the latter. Analyses of structural distributions and proton delocalization demonstrate that NQEs qualitatively alter hydrogen-bond structures, highlighting the necessity of PIMD for accurately describing proton-bound dimers.