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

Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of one, the...
Atomic Nuclei: Nuclear Spin01:08

Atomic Nuclei: Nuclear Spin

All atomic particles possess an intrinsic angular momentum, or 'spin'. Electrons, protons, and neutrons each have a spin value of ½, although protons and neutrons in nuclei may have higher half-integer spins owing to energetic factors.
Atomic nuclei have a net nuclear spin, , which can have an integer or half-integer value. In atomic nuclei, the spins of protons are paired against each other but not with neutrons, and vice versa. Consequently, an even number of protons does not contribute to...
Atomic Nuclei: Nuclear Magnetic Moment00:59

Atomic Nuclei: Nuclear Magnetic Moment

All atomic nuclei are positively charged. When they have a nonzero spin, they behave like rotating charges. As a consequence of their charge and spin, these nuclei generate a magnetic field (B). This, in turn, gives rise to a magnetic moment (μ), which is randomly oriented in the absence of an external magnetic field. When an external magnetic field (B0) is applied, the magnetic moment vectors can align with the field or against it in 2 + 1 orientations. A hydrogen nucleus, which is just a...
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

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,...

You might also read

Related Articles

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

Sort by
Same author

The topology of the magnetically induced ring current of C<sub>13</sub>Cl<sub>2</sub>.

Chemical science·2026
Same author

Triply-Linked N-Confused Porphyrin Dimers: Cross Conjugation-Mediated Expansion of π-Conjugation.

Angewandte Chemie (International ed. in English)·2026
Same author

Change of the aromatic nature through face-to-face stacking.

Chemical science·2026
Same author

Effects of feces storage conditions for host-microbiota screenings in <i>C. elegans</i>.

Frontiers in microbiomes·2026
Same author

Hoi1 targets BLTP2 to ER-PM contact sites to regulate lipid homeostasis.

The Journal of cell biology·2026
Same author

The Electronic Structure of Planar Rhombic Co<sub>2</sub>O<sub>2</sub>.

The journal of physical chemistry. A·2026

Related Experiment Video

Updated: Jun 4, 2026

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

Calculation of spin-current densities using gauge-including atomic orbitals.

Stefan Taubert1, Dage Sundholm, Jonas Jusélius

  • 1Department of Chemistry, P.O. Box 55 (A.I. Virtanens plats 1), University of Helsinki, FIN-00014 Finland. stefan.taubert@helsinki.fi

The Journal of Chemical Physics
|February 10, 2011
PubMed
Summary

This study extends the gauge-including magnetically induced current method to open-shell molecules, enabling accurate calculations of spin-current densities. Electron correlation is crucial for understanding these complex electronic behaviors.

More Related Videos

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
06:34

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

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

Related Experiment Videos

Last Updated: Jun 4, 2026

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

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
06:34

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

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

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Molecular Spectroscopy

Background:

  • Magnetically induced current (MIC) calculations are essential for understanding molecular electronic structure.
  • Existing methods primarily focus on closed-shell systems, limiting their application to open-shell molecules.

Purpose of the Study:

  • To extend the gauge-including magnetically induced current (GIMIC) method to open-shell molecules.
  • To investigate the applicability of GIMIC for calculating induced current densities and ring-current susceptibilities in open-shell systems.
  • To analyze spin-current densities and the role of electron correlation.

Main Methods:

  • Gauge-including magnetically induced current (GIMIC) method.
  • Ab initio correlated levels of theory (Hartree-Fock, MP2, CCSD).
  • Density Functional Theory (DFT) for closed-shell systems.
  • Numerical integration for current strength analysis.

Main Results:

  • Successfully applied GIMIC to open-shell molecules (cyclobutadiene, Al(3), B(3)).
  • Calculated first-order induced current densities and ring-current susceptibilities for both open- and closed-shell species.
  • Obtained explicit values for alpha and beta electron contributions to spin currents.

Conclusions:

  • The extended GIMIC method is applicable to open-shell molecules.
  • Electron correlation effects are vital for accurate spin-current density calculations.
  • The study provides insights into the electronic behavior of open-shell systems using advanced computational techniques.