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

Photoelectric Effect02:26

Photoelectric Effect

36.3K
When light of a particular wavelength strikes a metal surface, electrons are emitted. This is called the photoelectric effect. The minimum frequency of light that can cause such emission of electrons is called the threshold frequency, which is specific to the metal. Light with a frequency lower than the threshold frequency, even if it is of high intensity, cannot initiate the emission of electrons. However, when the frequency is higher than the threshold value, the number of electrons ejected...
36.3K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.3K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.3K
UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

UV–Vis Spectroscopy: Molecular Electronic Transitions

2.1K
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...
2.1K
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

1.6K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
1.6K
Atomic Emission Spectroscopy: Interference01:30

Atomic Emission Spectroscopy: Interference

340
In atomic emission spectroscopy (AES), high-temperature atomizers excite a broad range of elements and molecules that generate complex emissions from sources such as oxides, hydroxides, and flame combustion products in the flame or plasma. Several strategies can be employed to minimize spectral interferences caused by overlapping emission lines or bands. These include increasing instrument resolution, choosing alternative emission lines, optimally placing the detector in low-background regions,...
340
The Photochemical Reaction Center01:29

The Photochemical Reaction Center

4.5K
Reaction centers are pigment-protein complexes that initiate energy conversion from photons to chemical entities. Therefore, photochemical reaction center is a more appropriate term that describes these complexes. The Nobel laureates Robert Emerson and William Arnold provided the first experimental evidence of photochemical reaction centers by demonstrating the participation of nearly 2,500 chlorophyll molecules for the release of just one molecule of oxygen. Despite thousands of photosynthetic...
4.5K

You might also read

Related Articles

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

Sort by
Same author

The x-ray absorption spectrum of the propargyl radical C3H3●.

The Journal of chemical physics·2026
Same author

Velocity formulations for hyper-Rayleigh scattering optical activity spectroscopy: Addressing the origin-dependence problem.

The Journal of chemical physics·2026
Same author

Evidence of orbital mixing upon ionization via Cooper minimum photoelectron dynamics in epichlorohydrin. Experiment and theory.

The Journal of chemical physics·2026
Same author

Spatial Mapping of Valence Excited-State Landscapes Using Time-Resolved Shake-Down Spectroscopy.

The journal of physical chemistry. A·2026
Same author

e T 2.0: An efficient open-source molecular electronic structure program.

The Journal of chemical physics·2026
Same author

Forty Years of Response Function Theory.

The journal of physical chemistry. A·2026
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Oct 29, 2025

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

8.9K

Capturing Correlation Effects on Photoionization Dynamics.

Torsha Moitra1, Sonia Coriani1,2, Piero Decleva3

  • 1DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, DK-2800 Kgs. Lyngby, Denmark.

Journal of Chemical Theory and Computation
|July 13, 2021
PubMed
Summary
This summary is machine-generated.

A new computational method combines equation-of-motion coupled cluster (EOM-CC) Dyson orbitals with time-dependent density functional theory (TDDFT) to accurately model molecular photoionization, revealing strong correlation effects on electron behavior.

More Related Videos

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
10:35

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

Published on: May 29, 2018

8.9K
Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
08:51

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

Published on: August 18, 2017

10.5K

Related Experiment Videos

Last Updated: Oct 29, 2025

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

8.9K
Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
10:35

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals

Published on: May 29, 2018

8.9K
Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
08:51

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

Published on: August 18, 2017

10.5K

Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Physics

Background:

  • Molecular photoionization is crucial for understanding molecular electronic structure.
  • Existing methods like B-spline DFT often neglect interchannel coupling effects.
  • Strong electron correlation significantly impacts photoionization observables, challenging simple theoretical models.

Purpose of the Study:

  • To develop and implement a novel computational approach combining EOM-CC Dyson orbitals and TDDFT.
  • To incorporate interchannel coupling effects missing in standard TDDFT treatments.
  • To investigate the influence of strong correlation on Dyson orbitals and photoionization observables.

Main Methods:

  • A hybrid approach merging EOM-CC Dyson orbitals with multicentric B-spline TDDFT.
  • Single-channel approximation for computational tractability.
  • Calculation of partial cross sections, branching ratios, asymmetry parameters, and molecular frame photoelectron angular distributions.

Main Results:

  • The proposed method successfully captures interchannel coupling effects.
  • Demonstrated the significant influence of strong correlation on photoionization observables.
  • Validated the scheme on simple molecules, showing good agreement with theoretical predictions.

Conclusions:

  • The combined EOM-CC Dyson orbital and TDDFT approach provides a powerful tool for studying molecular photoionization.
  • Giant correlation effects can fundamentally alter the electronic structure, invalidating simple models like the Koopmans picture.
  • The method offers new insights into electron dynamics in complex molecular systems, exemplified by the Ni(C3H5)2 study.