Related Experiment Video
Updated: Sep 23, 2025

Activating Molecules, Ions, and Solid Particles with Acoustic Cavitation
Published on: April 11, 2014
Nuclear quantum effect and H/D isotope effect on Cl· + (H2O) → HCl + OH·(H2O) (n = 1-3) reactions
Keita Sugiura1, Masanori Tachikawa2, Taro Udagawa1
1Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University Yanagido 1-1 Gifu 501-1193 Japan udagawa@gifu-u.ac.jp +81-58-293-2575.
Abstract:
Cl· + (H2O) → HCl + OH·(H2O) (n = 1-3) reactions are fundamental and important ones in atmospheric chemistry. In this study, we focused on the nuclear quantum effect (NQE) of the hydrogen nucleus on these reactions with the aid of the multicomponent quantum mechanics (MC_QM) method, which can directly take account of NQE of light nuclei. Our study reveals that the NQE of the hydrogen nucleus lowers the activation barriers of the reactions and enhances the catalytic effects of second and third water molecules. In particular, we find that (i) the NQE of the proton removes the activation barrier of the reverse reaction of HCl + OH· → Cl· + H2O, and (ii) the catalytic effect of the third water molecule appears in only our MC_QM calculation. We also analyze the H/D isotope effects on these reactions by using the MC_QM method.
More Related Videos
14:11Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Related Concept Videos
SN2 Reaction: Kinetics
In a chemical reaction, a relationship exists between the concentration of reactants and the rate at which the reaction proceeds. The study to measure this relationship is known as the kinetics of a chemical reaction. Kinetic studies are used to deduce the rate law of a chemical reaction, which provides information about the species involved during the transition state of the rate-determining step. Thus, kinetic studies help to derive the mechanism of a...
¹H NMR of Labile Protons: Deuterium (²H) Substitution
Nuclear Overhauser Enhancement (NOE)
Electrophilic Addition to Alkynes: Hydrohalogenation
Hess's Law
Bond Energies and Bond Lengths