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

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.1K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.6K
The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
1.6K
¹³C NMR: ¹H–¹³C Decoupling01:04

¹³C NMR: ¹H–¹³C Decoupling

1.2K
The probability of having two carbon-13 atoms next to each other is negligible because of the low natural abundance of carbon-13. Consequently, peak splitting due to carbon-carbon spin-spin coupling is not observed in spectra. However, protons up to three sigma bonds away split the carbon signal according to the n+1 rule, resulting in complicated spectra.
A broadband decoupling technique is used to simplify these complex, sometimes overlapping, signals. Broadband decoupling relies on a...
1.2K
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

1.2K
When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
1.2K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

1.2K
Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
1.2K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.1K
Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
1.1K

You might also read

Related Articles

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

Sort by
Same author

Benchmark assessment of collinear, mixed-reference, and spin-adapted variants of spin-flip time-dependent density functional theory, for closed- and open-shell molecules.

The Journal of chemical physics·2026
Same author

Energy-Screened Many-Body Expansion for Protein-Ligand Interactions: Examining Convergence for Metalloenzymes Through Seven-Body Interactions.

Journal of chemical theory and computation·2026
Same author

Extended Configuration-Interaction Singles Method with Core/Valence Separation (XCIS-CVS): Core-Level Spectra of Open-Shell Molecules.

Journal of chemical theory and computation·2025
Same author

Revisiting the Half-and-Half Functional.

The journal of physical chemistry. A·2025
Same author

Untangling Sources of Error in the Density-Functional Many-Body Expansion.

The journal of physical chemistry letters·2025
Same author

Simplified Tuning of Long-Range Corrected Time-Dependent Density Functional Theory.

The journal of physical chemistry letters·2025
Same journal

Grammatical evolution-based design of nucleotic analogs for SARS-CoV-2's replication-transcription complex.

Physical chemistry chemical physics : PCCP·2026
Same journal

Optical frequency comb Fourier transform spectroscopy of the CH<sub>2</sub><sup>79</sup>Br<sup>81</sup>Br, CH<sub>2</sub><sup>79</sup>Br<sub>2</sub>, and CH<sub>2</sub><sup>81</sup>Br<sub>2</sub> isotopologues in the 1180-1210 cm<sup>-1</sup> region.

Physical chemistry chemical physics : PCCP·2026
Same journal

First-principles modeling of polysilazane-derived SiCNH ceramics: insights into the organization of the free-carbon phase.

Physical chemistry chemical physics : PCCP·2026
Same journal

Determining the binding strength of phenolic anchoring groups on hydrated WO<sub>3</sub> surfaces.

Physical chemistry chemical physics : PCCP·2026
Same journal

Activation of methane by the tantalum trioxide anion, TaO<sub>3</sub><sup></sup>.

Physical chemistry chemical physics : PCCP·2026
Same journal

Temperature-dependent recombination dynamics in BH/ZnBr<sub>2</sub> Co-doped CsPbI<sub>3</sub> thin films.

Physical chemistry chemical physics : PCCP·2026
See all related articles

Related Experiment Video

Updated: Sep 14, 2025

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
09:00

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

10.1K

Computing L- and M-edge spectra using the DFT/CIS method with spin-orbit coupling.

Aniket Mandal1, John M Herbert1

  • 1Department of Chemistry & Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA. herbert@chemistry.ohio-state.edu.

Physical Chemistry Chemical Physics : PCCP
|July 21, 2025
PubMed
Summary
This summary is machine-generated.

Spin-orbit splitting is crucial for modeling L-edge spectra. A new, cost-effective tool using density-functional theory configuration-interaction singles (DFT/CIS) accurately computes core-level spectra, including spin-orbit effects.

More Related Videos

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
11:19

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

10.7K
Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments
08:40

Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments

Published on: January 20, 2022

4.4K

Related Experiment Videos

Last Updated: Sep 14, 2025

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
09:00

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

10.1K
Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
11:19

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels

Published on: July 4, 2016

10.7K
Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments
08:40

Using a Cyclic Ion Mobility Spectrometer for Tandem Ion Mobility Experiments

Published on: January 20, 2022

4.4K

Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Quantum Mechanics

Background:

  • Modeling X-ray spectra, particularly L-edge spectra, necessitates accounting for spin-orbit splitting of 2p orbitals.
  • Accurate computation of core-level spectra is essential for understanding electronic structure.

Purpose of the Study:

  • To introduce a low-cost computational tool for calculating core-level spectra, specifically addressing L-edge spectra.
  • To incorporate spin-orbit splitting effects into the calculation of core-level spectra.

Main Methods:

  • Combines a spin-orbit mean-field description of the Breit-Pauli Hamiltonian with nonrelativistic excited states from the semi-empirical density-functional theory configuration-interaction singles (DFT/CIS) method.
  • Utilizes a state-interaction approach and a semi-empirical correction to core orbital energies, reducing the need for ad hoc shifts.
  • Employs the core/valence separation approximation and spin-orbit couplings.

Main Results:

  • The DFT/CIS method, with spin-orbit coupling, provides semiquantitative L-edge spectra at a low computational cost.
  • Spin-orbit coupling significantly impacts the calculated spectra, as demonstrated for 3d transition metals and main-group compounds.
  • Spin-orbit splitting was found to have a negligible effect on M-edge spectra for 3d transition metal species.

Conclusions:

  • The developed DFT/CIS approach offers a computationally efficient and accurate method for modeling L-edge spectra.
  • The inclusion of spin-orbit coupling is critical for qualitative agreement in L-edge spectral calculations.
  • The tool facilitates spectral assignments through the use of different active orbital spaces.