Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Intermolecular Forces03:13

Intermolecular Forces

63.0K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
63.0K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

51.9K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
51.9K
Van der Waals Equation01:10

Van der Waals Equation

4.8K
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...
4.8K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

45.3K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
45.3K
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

65.0K
Dipole Moment of a Molecule
65.0K
Van der Waals Interactions01:24

Van der Waals Interactions

67.6K
Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
67.6K

You might also read

Related Articles

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

Sort by
Same author

Mode-Selective Dual-Level Vibrational Perturbation Theory Assisted by Machine Learning for Rotational and Vibrational Spectra of Benzoic Acid and Aspirin.

The journal of physical chemistry. A·2026
Same author

VPT2 Calculations of Vibrational Energies of CH<sub>3</sub>COOC<sub>6</sub>H<sub>4</sub>COOH Done in Seconds on a Laptop Using a Machine Learned Potential.

The journal of physical chemistry letters·2026
Same author

Roaming dynamics in highly excited-state unimolecular and complex bimolecular reactions.

Physical chemistry chemical physics : PCCP·2026
Same author

Monomeric Neural Network Potential for General Covalent Molecules: Linear Alkanes as an Example.

Journal of chemical theory and computation·2026
Same author

Chlorosyl Nitrite (OClNO): An Elusive Intermediate in the Photochemistry of Nitryl Chloride.

Journal of the American Chemical Society·2026
Same author

Computational spectroscopy using MULTIMODE and machine-learned potentials.

The Journal of chemical physics·2026

Related Experiment Video

Updated: Oct 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

13.0K

A CCSD(T)-Based 4-Body Potential for Water.

Apurba Nandi1, Chen Qu2, Paul L Houston3,4

  • 1Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.

The Journal of Physical Chemistry Letters
|October 18, 2021
PubMed
Summary

High-level calculations reveal that four-body interactions are crucial for accurately modeling water clusters. A new machine-learned potential energy surface (PES) for these four-body interactions improves accuracy and efficiency for molecular simulations.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.4K
Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

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

Published on: May 27, 2018

9.0K

Related Experiment Videos

Last Updated: Oct 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

13.0K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.4K
Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

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

Published on: May 27, 2018

9.0K

Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Quantum Chemistry

Background:

  • Accurate modeling of water clusters requires understanding complex many-body interactions.
  • Previous potentials have limitations in capturing the full interaction energy of larger water clusters.

Purpose of the Study:

  • To develop a highly accurate and efficient potential energy surface (PES) for the four-body interaction in water clusters.
  • To improve the simulation accuracy of water cluster properties.

Main Methods:

  • Developed a permutationally invariant polynomial (PIP) potential energy surface (PES).
  • Machine-learned the PES using high-level ab initio calculations (CCSD(T)-F12a/haTZ).
  • Validated the PES against benchmark calculations and existing potentials (MB-pol).

Main Results:

  • The four-body interaction accounts for nearly 100% of the total interaction energy in water clusters up to the 21-mer.
  • The new PIP PES shows improved agreement with benchmark CCSD(T) results for hexamer isomers compared to MB-pol.
  • The PES is computationally efficient, enabling faster molecular simulations.

Conclusions:

  • The developed four-body PES significantly enhances the accuracy of water cluster simulations.
  • This high-fidelity PES provides a valuable tool for future research in water cluster dynamics and properties.
  • The computational efficiency of the PES makes it suitable for large-scale molecular dynamics simulations.