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

Energy Associated With a Charge Distribution

Energy Associated With a Charge Distribution

The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

Van der Waals Equation

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...

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...

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

You might also read

Related Articles

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

Sort by

Same author

A Cautionary Tale: Failure of the Valence CASSCF to Describe the Hallmark of Hydrogen Bonding.

Journal of chemical theory and computation·2026

Same author

H<sub>2</sub>X100: A Gold-Standard CCSD(T)/CBS Benchmark Dataset of Binding Energies, Structures, and Harmonic Frequencies for (H<sub>2</sub>X)<i><sub>n</sub></i>, X = S, Se, Te, <i>n</i> = 2-4, and Assessment of Lower-Scaling Density Functional Theory Methods.

Journal of chemical theory and computation·2026

Same author

Mixed-Precision <i>Ab Initio</i> Tensor Network State Methods Adapted for NVIDIA Blackwell Technology via Emulated FP64 Arithmetic.

Journal of chemical theory and computation·2026

Same author

Physical Confinement Modulates the Rate-Limiting Transition in the Release of Phosphate from Actin Filaments.

bioRxiv : the preprint server for biology·2026

Same author

Cooperativity of the Chalcogen Bond Juxtaposed to the Hydrogen Bond in the (H<sub>2</sub>X)<sub><i>n</i></sub>, X = O, S, Se, Te, <i>n</i> = 3, 4 Clusters.

Journal of the American Chemical Society·2026

Same author

Engineering the Formation of Chalcogen Bonds with Water: I. Heterodimers of the Chalcogen Hydrides H<sub>2</sub>O-H<sub>2</sub>X (X = S, Se, Te).

The journal of physical chemistry. A·2025

Same journal

Complementing Onsager's Conductivity Theory by Grotthuss Mechanism Mitigation via Ion-Induced Depletion of Hydrogen-Bond-Donating Water.

Journal of chemical theory and computation·2026

Same journal

Microscopic Stress in Biomembranes: A Perspective on Key Concepts, Methods, and Applications.

Journal of chemical theory and computation·2026

Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computation·2026

Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026

Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026

Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Jul 16, 2025

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

Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model.

Kristina M Herman¹, Anthony J Stone², Sotiris S Xantheas^1,3

¹Department of Chemistry, University of Washington, Seattle, Washington 98185, United States.

Journal of Chemical Theory and Computation

|September 13, 2023

Summary

This summary is machine-generated.

A new induction model accurately describes water molecule interactions using distributed multipoles and polarizabilities. This physically motivated approach achieves high accuracy for 3- and 4-body interactions without adjustable parameters.

More Related Videos

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Related Experiment Videos

Last Updated: Jul 16, 2025

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

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Computational Chemistry
Theoretical Chemistry
Molecular Interactions

Background:

Accurate modeling of intermolecular forces is crucial for understanding chemical systems.
Nonadditive interactions, particularly 3- and 4-body terms, significantly influence the properties of condensed phases like water.
Existing models often require extensive parameter fitting or computationally expensive ab initio calculations.

Purpose of the Study:

To develop and validate a physically motivated, parameter-free classical induction model for describing 3- and 4-body interactions in water.
To incorporate geometry-dependent distributed multipole and polarizability surfaces into the induction model.
To assess the model's accuracy against high-level ab initio calculations.

Main Methods:

Incorporation of geometry-dependent distributed multipole and polarizability surfaces into an induction model.
Moment expansion up to the hexadecapole, with multipoles distributed on atom sites.
Utilized dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole distributed polarizabilities to model electric field response.

Main Results:

The classical induction model reproduced ab initio 3- and 4-body interaction terms with low root-mean-square error (0.104/0.058 kcal/mol) and mean-absolute error (0.054/0.026 kcal/mol).
Performance was comparable to models with over 14,000 parameters fitted using Permutationally Invariant Polynomials (PIPs).
The triple-dipole-dispersion energy was found to be small but non-negligible for 3-body interactions.

Conclusions:

The developed parameter-free induction model accurately describes nonadditive 3- and 4-body interactions in water.
This approach offers a practical, efficient, and transferable alternative to computationally intensive methods for multicomponent systems.
It eliminates the need for extensive electronic structure calculations and complex parameter fitting.