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

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

4.0K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
4.0K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

2.6K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
2.6K
Van der Waals Equation01:10

Van der Waals Equation

7.0K
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...
7.0K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

33.4K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
33.4K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

50.6K
sp3d and sp3d 2 Hybridization
50.6K
The Van der Waals Equation01:26

The Van der Waals Equation

190
The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...
190

You might also read

Related Articles

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

Sort by
Same author

Chromosome-scale genome remodeling in tumor evolution: Copy number alterations and structural variants as two sides of the same coin.

Critical reviews in oncology/hematology·2026
Same author

TANC1::HTRA1 and KPNA4::WWTR1 fusions in non-vestibular intracranial schwannomas.

Acta neuropathologica·2026
Same author

Left ventricular metastasis from tongue squamous cell carcinoma presenting with ventricular tachycardia: a case report.

European heart journal. Case reports·2026
Same author

Advances in the Genetics and Molecular Biology of Brain Arteriovenous Malformations.

Translational stroke research·2026
Same author

Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems.

Chemical reviews·2026
Same author

Integrative GWAS and snRNA-seq Reveal a Mesenchymal-Like Endothelial Signature in Moyamoya Disease.

Stroke·2026

Related Experiment Video

Updated: Apr 19, 2026

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

8.8K

Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential

Matthew R Hermes1, So Hirata1

  • 1Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.

The Journal of Chemical Physics
|January 3, 2015
PubMed
Summary
This summary is machine-generated.

A new stochastic algorithm, MC-XVSCF, offers a more accurate way to study molecular vibrations. This method captures larger anharmonic effects than previous approximations, improving vibrational analysis.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.1K
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

13.5K

Related Experiment Videos

Last Updated: Apr 19, 2026

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

8.8K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.1K
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

13.5K

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Molecular Spectroscopy

Background:

  • Anharmonic molecular vibrations are crucial for understanding molecular properties.
  • Traditional methods like vibrational self-consistent field (XVSCF) often rely on Taylor-series approximations of the potential energy surface (PES).
  • These approximations can underestimate significant anharmonic effects.

Purpose of the Study:

  • To introduce a novel stochastic algorithm for calculating anharmonic molecular vibrations.
  • To overcome limitations of Taylor-series approximations in XVSCF methods.
  • To enable accurate calculations on fully anharmonic potential energy surfaces.

Main Methods:

  • Developed Metropolis Monte Carlo-based XVSCF (MC-XVSCF) methods.
  • Replaced high-order anharmonic force constants with stochastic evaluations of PES integrals.
  • Implemented an intrinsically parallelizable algorithm applicable to fully anharmonic PES.

Main Results:

  • MC-XVSCF methods accurately reproduce deterministic XVSCF results on Taylor-series PES.
  • Calculations on fully anharmonic PES reveal significantly larger anharmonic effects on frequencies and geometries.
  • Demonstrated the underestimation of anharmonic effects in Taylor-series approximations.

Conclusions:

  • The MC-XVSCF approach provides a more accurate and robust method for anharmonic vibrational analysis.
  • This stochastic algorithm avoids the need for high-dimensional derivatives and Taylor expansions.
  • It offers a computationally feasible path to explore complex, fully anharmonic molecular potentials.