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

3.2K
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...
3.2K
IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

5.1K
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...
5.1K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

3.2K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
3.2K
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

5.0K
Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
5.0K
Raman Spectroscopy: Overview01:20

Raman Spectroscopy: Overview

2.0K
The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
2.0K
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations01:08

IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations

1.9K
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...
1.9K

You might also read

Related Articles

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

Sort by
Same author

Mechanistic Insights into NO Releasing by Functionalized Carbon Quantum Dots: A DFT Study.

ACS omega·2025
Same author

Assessment of the Association Constant of the CO<sub>2</sub>@CB[6] Complex Combining <sup>1</sup>H and <sup>13</sup>C NMR Spectroscopic Titrations.

ChemPlusChem·2025
Same author

Sydnone Photochemistry: Formation of Nitrenes.

The Journal of organic chemistry·2025
Same author

Melanin-Based Compounds as Low-Cost Sensors for Nitroaromatics: Theoretical Insights on Molecular Interactions and Optoelectronic Responses.

ACS omega·2025
Same author

CHNO - Formylnitrene, Cyanic, Isocyanic, Fulminic, and Isofulminic Acids and their Interrelationships at DFT and CASPT2 Levels of Theory.

The journal of physical chemistry. A·2023
Same author

Selective Detection of Choline in Pseudophysiological Medium with a Fluorescent Cage Receptor.

Organic letters·2023

Related Experiment Video

Updated: Mar 1, 2026

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

6.0K

A-VCI: A flexible method to efficiently compute vibrational spectra.

Marc Odunlami1, Vincent Le Bris1, Didier Bégué1

  • 1Université de Pau et des Pays de l'Adour, CNRS, Institut des Sciences Analytiques et de Physico-Chimie pour l'Environnement et les Matériaux, UMR5254, 64000 Pau, France.

The Journal of Chemical Physics
|June 10, 2017
PubMed
Summary

A new adaptive vibrational configuration interaction algorithm efficiently reduces computational complexity. This method provides accurate vibrational spectra for molecules like acetonitrile and ethylene oxide, setting new benchmarks.

More Related Videos

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

3.1K
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

Related Experiment Videos

Last Updated: Mar 1, 2026

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

6.0K
ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis
07:11

ARL Spectral Fitting as an Application to Augment Spectral Data via Franck-Condon Lineshape Analysis and Color Analysis

Published on: August 19, 2021

3.1K
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

Area of Science:

  • Quantum chemistry
  • Computational spectroscopy
  • Molecular modeling

Background:

  • Vibrational configuration interaction (VCI) methods are crucial for accurate molecular vibrational spectra.
  • High-dimensional VCI calculations require significant computational resources due to large basis sets.
  • Efficient dimension reduction techniques are needed to make VCI feasible for larger systems.

Purpose of the Study:

  • To introduce and analyze the adaptive vibrational configuration interaction (aVCI) algorithm.
  • To investigate the properties and performance of the aVCI algorithm's key steps.
  • To assess the impact of newly introduced parameters on the algorithm's flexibility and accuracy.

Main Methods:

  • The aVCI algorithm constructs nested bases for Hamiltonian discretization based on a convergence criterion.
  • The Hamiltonian is represented as a sum of products of operators.
  • New parameters are incorporated to enhance algorithmic flexibility and their influence is studied.

Main Results:

  • The aVCI method demonstrates robustness and reliability in computing the vibrational spectrum of acetonitrile (6-atom molecule) up to 3000 cm-1.
  • Results for acetonitrile are compared with state-of-the-art computations, establishing a new reference.
  • The algorithm successfully computed the vibrational spectrum of ethylene oxide (7-atom molecule) up to 3200 cm-1, achieving unprecedented accuracy.

Conclusions:

  • The adaptive vibrational configuration interaction algorithm offers an efficient approach to reduce basis set dimensions in VCI calculations.
  • The method provides highly accurate vibrational spectra for medium-sized molecules.
  • The aVCI algorithm represents a significant advancement for high-accuracy vibrational spectroscopy of complex molecular systems.