Jove
Visualize
Contact Us

Related Concept Videos

IR Spectroscopy: Molecular Vibration Overview01:24

IR Spectroscopy: Molecular Vibration Overview

4.4K
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...
4.4K
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

4.3K
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.
4.3K
UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

28.0K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the...
28.0K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

2.6K
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...
2.6K
Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview01:02

Ultraviolet and Visible (UV–Vis) Spectroscopy: Overview

4.3K
Ultraviolet–visible (UV–visible or UV–Vis) spectroscopy is an analytical technique that investigates the interaction between matter and UV–Vis light within the electromagnetic spectrum. This method is widely used for its versatility, simplicity, and relatively quick data acquisition, making it valuable for both qualitative and quantitative analysis. When UV–Vis radiation passes through a material,  molecules absorb light depending on the energy required for...
4.3K
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

2.7K
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...
2.7K

You might also read

Related Articles

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

Sort by
Same author

Survey of the updated Oxygen line list in the HITRAN2024 spectroscopic database.

Journal of quantitative spectroscopy & radiative transfer·2026
Same author

Measured active rotational-vibrational energy levels (MARVEL) analysis of high-resolution rovibrational spectra of H<sup>12</sup>C<sup>14</sup>N.

Communications chemistry·2026
Same author

Spin-Orbit-Induced Nonadiabatic Dynamics: An Exact Ω Representation.

Journal of chemical theory and computation·2026
Same author

Competition between radiative and predissociative decay mechanisms in excited electronic states of CH radical.

Physical chemistry chemical physics : PCCP·2026
Same author

First Principles Rovibronic Absorption Spectra of HF Molecule.

Journal of computational chemistry·2026
Same author

Electron scattering on carbon monoxide: An optimization of target molecular orbitals.

The Journal of chemical physics·2026
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 Experiment Video

Updated: Jan 6, 2026

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
10:40

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

7.9K

Spectroscopy of YO from first principles.

Alexander N Smirnov1, Victor G Solomonik, Sergei N Yurchenko

  • 1Department of Physics, Ivanovo State University of Chemistry and Technology, Ivanovo 153000, Russia.

Physical Chemistry Chemical Physics : PCCP
|October 11, 2019
PubMed
Summary

This study details the spectroscopy of yttrium oxide (YO) using advanced computational methods. The theoretical spectra for 89Y16O closely match experimental data, enhancing our understanding of this diatomic molecule.

More Related Videos

Spectral and Angle-Resolved Magneto-Optical Characterization of Photonic Nanostructures
08:01

Spectral and Angle-Resolved Magneto-Optical Characterization of Photonic Nanostructures

Published on: November 21, 2019

7.6K
Rejection of Fluorescence Background in Resonance and Spontaneous Raman Microspectroscopy
15:04

Rejection of Fluorescence Background in Resonance and Spontaneous Raman Microspectroscopy

Published on: May 18, 2011

13.5K

Related Experiment Videos

Last Updated: Jan 6, 2026

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
10:40

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

7.9K
Spectral and Angle-Resolved Magneto-Optical Characterization of Photonic Nanostructures
08:01

Spectral and Angle-Resolved Magneto-Optical Characterization of Photonic Nanostructures

Published on: November 21, 2019

7.6K
Rejection of Fluorescence Background in Resonance and Spontaneous Raman Microspectroscopy
15:04

Rejection of Fluorescence Background in Resonance and Spontaneous Raman Microspectroscopy

Published on: May 18, 2011

13.5K

Area of Science:

  • Computational Chemistry
  • Molecular Spectroscopy
  • Quantum Mechanics

Background:

  • Yttrium oxide (YO) is an open-shell diatomic molecule with complex electronic structure.
  • Accurate spectroscopic data is crucial for understanding YO's properties and applications.

Purpose of the Study:

  • To perform an ab initio study on the spectroscopy of the yttrium oxide (YO) molecule.
  • To compute potential energy curves, transition dipole moments, and other spectroscopic properties for the lowest doublet states.

Main Methods:

  • Employed high-level electronic structure theory, including coupled cluster singles, doubles, and perturbative triples (CCSD(T)) and multireference configuration interaction (MRCI).
  • Incorporated relativistic effects using pseudopotentials and four-component relativistic calculations.
  • Included spin-orbit coupling via state-interaction with spin-orbit (SI-SO) and equation-of-motion CCSD methods.
  • Utilized the Duo program to solve the nuclear motion Schrödinger equation for accurate spectral simulations.

Main Results:

  • Computed extensive spectroscopic data, including potential energy, spin-orbit, electronic angular momentum, electric dipole moment, and transition dipole moment curves.
  • Simulated spectra for 89Y16O at various temperatures.
  • Achieved good agreement between simulated and experimental high-resolution spectra after minor adjustments.

Conclusions:

  • The theoretical framework provides a comprehensive description of YO's spectroscopy.
  • The study validates computational methods for predicting the spectra of open-shell diatomic molecules.
  • High accuracy of ab initio calculations is confirmed by comparison with experimental results.