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: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

2.4K
When Infrared (IR) radiation passes through a covalently bonded molecule, the bonds transition from lower to higher vibrational levels. The fundamental vibrational motions that result in infrared absorption can be classified as stretching or bending vibrations.
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
2.4K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

1.1K
Identical bonds within a polyatomic group can stretch symmetrically (in-phase) or asymmetrically (out-of-phase). Similar to hydrogen bonding, these vibrations also influence the shape of the IR peak. Generally, asymmetric stretching frequencies are higher than symmetric stretching frequencies. For example, primary amines exhibit two distinct IR peaks between 3300–3500 cm−1 corresponding to the symmetric and asymmetric N-H stretching, while secondary amines exhibit a single...
1.1K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

1.4K
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...
1.4K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.5K
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...
19.5K
Sound Waves: Resonance01:14

Sound Waves: Resonance

2.6K
Resonance is produced depending on the boundary conditions imposed on a wave. Resonance can be produced in a string under tension with symmetrical boundary conditions (i.e., has a node at each end). A node is defined as a fixed point where the string does not move. The symmetrical boundary conditions result in some frequencies resonating and producing standing waves, while other frequencies interfere destructively. Sound waves can resonate in a hollow tube, and the frequencies of the sound...
2.6K
Valence Bond Theory02:42

Valence Bond Theory

8.7K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.7K

You might also read

Related Articles

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

Sort by
Same author

Molecular Dynamics Simulations and Electric Field Poling of Covalently Bonded Chromophores at Poly(methyl Methacrylate).

The journal of physical chemistry. B·2026
Same author

Navigating the Landscape of Cycloartanyl Cations: Synthesis of Fortunefuroic Acid I, Parkeol, 25,26,27-Trinor-3α-hydroxy-17,13-friedolanosta-8,12-dien-23-one, and Spirochensilide A.

Journal of the American Chemical Society·2026
Same author

Comprehensive Comparison of Molecular Fragmentation Schemes for Proteins.

Journal of chemical theory and computation·2026
Same author

Accessing Multiple Phases via Thermodynamic or Kinetic Pathways: The Impact of Bivalent Ferrocene Spacers on 2D Hybrid Perovskite Formation.

ACS applied materials & interfaces·2025
Same author

A Subsystem Perspective on Vibrational Coupled Cluster Response Theory.

The journal of physical chemistry. A·2025
Same author

Molecular Dynamics Simulations of Electric Field Poled Poly(methyl methacrylate) Doped with Tricyanopyrroline Chromophores.

The journal of physical chemistry. B·2025

Related Experiment Video

Updated: Jul 16, 2025

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

5.7K

Vibrational embedding theory.

Janine Hellmers1, Carolin König1

  • 1Institute of Physical Chemistry and Electrochemistry, Leibniz University Hannover, Hannover,, Germany.

The Journal of Chemical Physics
|September 12, 2023
PubMed
Summary
This summary is machine-generated.

This study introduces a new framework for embedding vibrational wave functions, accelerating calculations for molecular systems. Local partitioning schemes show improved accuracy for vibrational-structure theory applications.

More Related Videos

Hemi-laryngeal Setup for Studying Vocal Fold Vibration in Three Dimensions
10:13

Hemi-laryngeal Setup for Studying Vocal Fold Vibration in Three Dimensions

Published on: November 25, 2017

11.0K
Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures
08:49

Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures

Published on: December 1, 2023

1.4K

Related Experiment Videos

Last Updated: Jul 16, 2025

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

5.7K
Hemi-laryngeal Setup for Studying Vocal Fold Vibration in Three Dimensions
10:13

Hemi-laryngeal Setup for Studying Vocal Fold Vibration in Three Dimensions

Published on: November 25, 2017

11.0K
Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures
08:49

Author Spotlight: Unveiling the Potential of VSFG Microscopy in Studying Mesoscopically Heterogeneous Self-Assembled Structures

Published on: December 1, 2023

1.4K

Area of Science:

  • Quantum chemistry
  • Computational physics
  • Molecular dynamics

Background:

  • Accurate modeling of molecular vibrations is crucial for understanding chemical reactions and material properties.
  • Current methods for large molecular systems are computationally expensive.
  • Developing efficient and accurate computational methods is essential for advancing molecular science.

Purpose of the Study:

  • To develop a consistent framework for embedding reduced-space correlated vibrational wave functions.
  • To implement this framework within vibrational coupled-cluster (CC) theory and response theory.
  • To investigate the efficiency and accuracy of different partitioning schemes for embedding.

Main Methods:

  • A novel embedding framework for reduced-space correlated vibrational wave functions.
  • Implementation within vibrational coupled-cluster (CC) and response theories.
  • Comparison of local and energy-based partitioning schemes for vibrational modes.

Main Results:

  • The embedded treatment accelerates convergence for vibrational calculations on C=O stretches.
  • Local partitioning schemes generally yield better agreement with reference results than energy-based partitioning.
  • The framework demonstrates potential for application to larger (bio-)molecular systems.

Conclusions:

  • The proposed embedding framework provides a consistent and efficient approach for vibrational-structure theory.
  • Local partitioning is a promising strategy for accurate vibrational calculations in complex systems.
  • This work paves the way for multi-level methodologies in computational chemistry for sizable systems.