Related Experiment Video
Updated: Jan 20, 2026

Hydrogen Production and Utilization in a Membrane Reactor
Published on: March 10, 2023
Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer
Aiko Io1,2, Tsutomu Kawatsu2,3, Masanori Tachikawa2
1Computational Science Group, Analysis Research Department, Chemical Research Laboratories , Nissan Chemical Corporation , Tsuboi-nishi 2-10-1 , Funabashi , Chiba 274-8507 , Japan.
Abstract:
We performed ab initio path integral molecular dynamics (PIMD) and molecular dynamics (MD) simulations to discuss the thermal and nuclear quantum effects on the stabilities of hydrogen bonding network in a 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, whereas the hydrogen bonding structure of a hydrogen fluoride dimer (HF)2 cluster is nearly perpendicular to the acceptor molecule. The ratio of the triangular structures with the three hydrogen bondings in the PIMD simulation is larger than that in the MD one, whereas nonhydrogen bonding conformations such as a dimerlike structure are often found in MD simulation. The nuclear quantum effect stabilizes the frustrated hydrogen bonding network of the triangular (HF)3 cluster.
More Related Videos
10:10Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
Published on: December 1, 2020
09:18Time-resolved ElectroSpray Ionization Hydrogen-deuterium Exchange Mass Spectrometry for Studying Protein Structure and Dynamics
Published on: April 17, 2017
Related Concept Videos
Hydrogen Bonds
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared....
Hydrogen Bonds
IR Spectrum Peak Broadening: Hydrogen Bonding
However, the extent of hydrogen bonding influences the observed stretching frequency and band broadening. Intermolecular or intramolecular...
Covalent Bonding and Lewis Structures
Valence Bond Theory
Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...