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

Related Concept Videos

Hess's Law

Hess's Law

There are two ways to determine the amount of heat involved in a chemical change: measure it experimentally, or calculate it from other experimentally determined enthalpy changes. Some reactions are difficult, if not impossible, to investigate and make accurate measurements for experimentally. And even when a reaction is not hard to perform or measure, it is convenient to be able to determine the heat involved in a reaction without having to perform an experiment.

Force and Potential Energy in One Dimension

Force and Potential Energy in One Dimension

Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...

Energy Diagrams - II

Energy Diagrams - II

Energy diagrams are important to understand the dynamics of a system. The topology of an energy diagram helps illustrate the equilibrium points of the system.
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The slope...

Thermodynamic Potentials

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...

Entropy and Solvation

Entropy and Solvation

The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ ≥ 15); an...

Enthalpy of Solution

Enthalpy of Solution

There are two criteria that favor, but do not guarantee, the spontaneous formation of a solution:

You might also read

Related Articles

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

Sort by

Same author

On the semiclassical initial value calculation of thermal rate coefficients for the N+N2 reaction.

The Journal of chemical physics·2006

See all related articles

Search research articles

Related Experiment Video

Updated: Jun 17, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Potential energy surface for the H2O-H2 system.

P R P Barreto¹, V W Ribas, F Palazzetti

¹Laboratório Associado de Plasma, Instituto Nacional de Pesquisas Espaciais/MCT, São José dos Campos, SP, CEP 12247-970, CP515, Brazil. patricia@plasma.inpe.br

The Journal of Physical Chemistry. A

|December 24, 2009

Summary

This study introduces a new potential energy surface representation for the rigid water-hydrogen molecule system using orthogonal vectors and hyperspherical harmonics. This method aids in understanding molecular interactions and system dynamics.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Related Experiment Videos

Last Updated: Jun 17, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

Published on: May 27, 2018

Area of Science:

Physical Chemistry
Computational Chemistry
Molecular Interactions

Background:

Understanding the potential energy surface (PES) is crucial for predicting molecular interactions and reaction dynamics.
Accurate PES representations are essential for simulating systems like water-dimer interactions.

Purpose of the Study:

To introduce a novel representation of the potential energy surface for the water-hydrogen molecule system.
To develop a method for describing the interaction potential based on orthogonal vectors and hyperspherical harmonics.

Main Methods:

The study assumes rigid water (H2O) and hydrogen (H2) molecules.
The interaction potential is represented by an expansion in real hyperspherical harmonics.
The potential energy surface is generated using the supermolecular approach with counterpoise-corrected interaction energies at the MP2/aug-cc-pVQZ level.

Main Results:

A new representation of the potential energy surface for the H2O...H2 system is introduced.
The representation depends on the distance between the centers of mass and four angles, accounting for external and internal contributions.
The generated surface is discussed in comparison with other recent studies.

Conclusions:

The developed representation provides a detailed description of the H2O...H2 interaction potential.
This work contributes to a better understanding of intermolecular forces in such systems.
The features of the representation are discussed, offering insights for future computational studies.