Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Videos

Theoretical study on isotope and temperature effect in hydronium ion using ab initio path integral simulation.

Masanori Tachikawa¹, Motoyuki Shiga

¹Quantum Chemistry Division, Graduate School of Science, Yokohama-city University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan. tachi@yokohama-cu.ac.jp

The Journal of Chemical Physics

|September 16, 2004

Summary

This study uses quantum simulations to explore hydronium ion and its isotopes, revealing significant geometrical and electronic isotope effects. These findings offer insights into the behavior of hydrated protons and deuterons.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Metastructure Analysis of Self-Assembled Nanocubes with Different Equatorial Methyl Groups Based on Molecular Dynamics Simulations.

The journal of physical chemistry. B·2026

Same author

Bridging interpretable machine learning and large language models through direct representative selection and prediction: a two-layer framework for quantitative-linguistic insight.

Physical chemistry chemical physics : PCCP·2026

Same author

Role of the arachnoid mater organic anion and cation transporters in the clearance of prostaglandin D<sub>2</sub> and metformin from the cerebrospinal fluid in rats.

Drug metabolism and pharmacokinetics·2026

Same author

A theoretical study of molecular positron binding based on a correlation-polarization potential approach combined with position-dependent dielectric density functional theory.

The Journal of chemical physics·2026

Same author

Cellular expression and subcellular localization of autotaxin, a lysophosphatidic acid-generating enzyme, in the adult and developing mouse brain.

Neuroscience research·2026

Same author

Origin of heteroatom substitution effects on hyperfine coupling in muoniated radicals: A path-integral molecular dynamics study.

The Journal of chemical physics·2026

Area of Science:

Physical Chemistry
Computational Chemistry
Quantum Mechanics

Background:

Hydrated protons and deuterons are fundamental in various chemical and biological processes.
Understanding their behavior requires accounting for quantum mechanical and thermal effects.
Isotope effects provide crucial insights into molecular structure and dynamics.

Purpose of the Study:

To investigate the structural and electronic properties of hydronium ion (H3O+) and its isotopes.
To quantify the geometrical and electronic isotope effects in these simple hydrated systems.
To explore the influence of quantum mechanical and thermal effects on molecular properties.

Main Methods:

Ab initio path integral molecular dynamics (PIMD) simulations.

Related Experiment Videos

Quantum chemical calculations for potential energy surfaces.

Full quantum mechanical treatment of rotational and vibrational degrees of freedom.

Main Results:

Accurate quantitative prediction of the geometrical isotope effect, including Walden inversion.
Demonstration of isotope effects on the electronic structure of hydronium ion.
Identification of isotope effects on thermochemical properties.

Conclusions:

Ab initio PIMD is a rigorous method for studying quantum and thermal effects in molecular systems.
Isotope effects significantly influence the structure, electronic properties, and thermochemistry of hydronium ion.
The study provides a detailed understanding of hydrated proton and deuteron behavior.