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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

41.6K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing...
41.6K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

1.3K
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...
1.3K
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

932
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.
932
Atomic Spectroscopy: Absorption, Emission, and Fluorescence01:23

Atomic Spectroscopy: Absorption, Emission, and Fluorescence

660
Atomic spectroscopy is a vital tool in elemental analysis, both qualitatively and quantitatively. It can be broadly divided into optical spectroscopy, mass spectroscopy, and X-ray spectroscopy methods. The optical spectroscopic methods are atomic absorption spectroscopy (AAS), atomic emission spectroscopy (AES), and atomic fluorescence spectroscopy (AFS). The first step in all three methods is atomization, where the solid, liquid, or solution-phase samples are converted into gas-phase atoms and...
660
Nuclear Overhauser Enhancement (NOE)01:07

Nuclear Overhauser Enhancement (NOE)

590
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling.  This phenomenon, called the Nuclear Overhauser Enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring...
590
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

20.7K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
20.7K

You might also read

Related Articles

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

Sort by
Same author

Analytic evaluation of dipole derivatives in constrained nuclear-electronic orbital framework: Impact of nuclear quantum effects on infrared intensities.

The Journal of chemical physics·2026
Same author

Assessment of electron-proton correlation functionals for vibrational spectra of shared-proton systems by constrained nuclear-electronic orbital density functional theory.

The Journal of chemical physics·2024
Same author

Sb<sub>4</sub>O<sub>5</sub>I<sub>2</sub>: Enhancing Birefringence through Optimization of Sb/I Ratio for Alignment of Stereochemically Active Lone Pairs.

Inorganic chemistry·2024
Same author

Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited with Constrained Nuclear-Electronic Orbital Methods.

Journal of chemical theory and computation·2023
Same author

Constrained Nuclear-Electronic Orbital Density Functional Theory with a Dielectric Continuum Solvent Model.

The journal of physical chemistry. A·2023
Same author

Describing proton transfer modes in shared proton systems with constrained nuclear-electronic orbital methods.

The Journal of chemical physics·2023

Related Experiment Video

Updated: May 13, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.3K

Modeling electronic absorption spectra with nuclear quantum effects in constrained nuclear-electronic orbital

Xi Xu1

  • 1Center for Advanced Materials Research, Beijing Normal University, Zhuhai 519087, China.

The Journal of Chemical Physics
|April 15, 2025
PubMed
Summary

This study introduces a new computational protocol to accurately simulate electronic absorption spectra, accounting for environmental and nuclear quantum effects. Nuclear quantum effects were found to broaden and red-shift the absorption spectrum of pyridine in water.

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

5.6K
Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.1K

Related Experiment Videos

Last Updated: May 13, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.3K
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

5.6K
Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.1K

Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Quantum Mechanics

Background:

  • Electronic absorption spectra are crucial experimental tools.
  • Simulating these spectra accurately is challenging due to environmental and nuclear quantum effects.
  • Existing methods often struggle to incorporate these factors comprehensively.

Purpose of the Study:

  • To develop a unified computational protocol for modeling electronic absorption spectra.
  • To incorporate solvent, temperature, and nuclear quantum effects within a single framework.
  • To investigate the impact of nuclear quantum effects on the pyridine absorption spectrum in water.

Main Methods:

  • Constrained nuclear-electronic orbital (NEO) framework.
  • Inclusion of solvent and temperature effects.
  • Application to the pyridine molecule in aqueous solution.

Main Results:

  • A novel protocol for electronic absorption spectra simulation was proposed.
  • Nuclear quantum effects were successfully integrated into the simulation.
  • These effects were observed to cause a red shift and broadening of the pyridine absorption spectrum.

Conclusions:

  • The proposed protocol offers a comprehensive approach to electronic absorption spectra simulation.
  • Nuclear quantum effects play a significant role in spectral line shapes.
  • This method enhances the accuracy of theoretical predictions for molecular spectra.