Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer.

We performed ab initio path integral molecular dynamics (PIMD) and molecular dynamics (MD) simulations to discuss the thermal effect and nuclear quantum effect on the stabilities of hydrogen bonding networks in hydrogen fluoride trimer (HF)3 cluster. By the conventional molecular orbital calculation, the (HF)3 cluster has an equilateral triangle shape, which has a frustration in the chemical structure of the hydrogen bonds, while the hydrogen bonding structure of hydrogen fluoride dimer (HF)2 cluster is nearly perpendicular to the acceptor molecule. The ratio of the triangular structures with three hydrogen-bondings in the PIMD simulation is larger than that in the MD one, while non-hydrogen bonding conformations such as dimer-like structure are often found in MD simulation. The nuclear quantum effect stabilizes the frustrated hydrogen-bonding network of the triangular (HF)3 cluster.

• Publication year

  2019

• Venue

  Journal of Physical Chemistry A

• Publication date

  2019-08-23

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.1021/acs.jpca.9b04407PMID 31441656
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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