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

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

33.6K
sp3d and sp3d 2 Hybridization
33.6K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

48.9K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
48.9K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.9K
The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
1.9K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.1K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.1K
Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

52.4K
The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
52.4K
Atomic Orbitals02:44

Atomic Orbitals

34.7K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
34.7K

You might also read

Related Articles

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

Sort by
Same author

Measurement of Line Width and Anisotropy in <i>C</i><sub>3</sub>/<i>C</i><sub>4</sub>-Symmetric Gd(III) Complexes.

Inorganic chemistry·2026
Same author

Reactions of a Uranium(III) Complex with <i>N</i>-Heterocycles to Form Diuranium(IV) Ketimides.

Inorganic chemistry·2026
Same author

Pressure Tuning of the Low-Frequency Raman Response in Spin-Crossover Networks.

Journal of the American Chemical Society·2026
Same author

Electron and Nuclear Spin Dynamics of a Dysprosium Complex in Solution.

Journal of the American Chemical Society·2026
Same author

Magnetic Exchange Coupling in Radical-Bridged Lanthanide Complexes.

Journal of chemical theory and computation·2026
Same author

Modelling electric field control in a 4f molecular qudit with hyperfine coupling.

Communications chemistry·2025
Same journal

Complementing Onsager's Conductivity Theory by Grotthuss Mechanism Mitigation via Ion-Induced Depletion of Hydrogen-Bond-Donating Water.

Journal of chemical theory and computation·2026
Same journal

Microscopic Stress in Biomembranes: A Perspective on Key Concepts, Methods, and Applications.

Journal of chemical theory and computation·2026
Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computation·2026
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

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

Related Experiment Video

Updated: Sep 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling.

Letitia Birnoschi1, Nicholas F Chilton1

  • 1Department of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom.

Journal of Chemical Theory and Computation
|July 1, 2022
PubMed
Summary
This summary is machine-generated.

We introduce Hyperion, a new computational program for calculating magnetic resonance and hyperfine coupling parameters. This tool accurately predicts these properties for atoms, showing excellent agreement with experimental data.

More Related Videos

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

8.5K
Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
10:10

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

5.1K

Related Experiment Videos

Last Updated: Sep 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K
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

8.5K
Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
10:10

Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

Published on: December 1, 2020

5.1K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Accurate computation of magnetic resonance parameters requires advanced theoretical methods.
  • Relativistic effects and spin-orbit coupling are crucial for heavy elements.

Purpose of the Study:

  • Introduce Hyperion, a novel program for relativistic calculations.
  • Develop an orbital decomposition method for active space selection in hyperfine coupling calculations.
  • Benchmark Hyperion's accuracy for hyperfine coupling constants.

Main Methods:

  • Scalar relativistic active space wave functions
  • Spin-orbit coupling (SOC) included a posteriori
  • Complete active space self-consistent field (CASSCF) spin-orbit calculations
  • Orbital decomposition for active space selection

Main Results:

  • Hyperion computes relativistic picture-change-corrected magnetic resonance parameters.
  • Calculated hyperfine coupling constants for alkali, transition, and lanthanide atoms show excellent agreement with experimental data.
  • Results are comparable to four-component relativistic calculations.

Conclusions:

  • Hyperion is a reliable tool for calculating relativistic magnetic resonance parameters.
  • The developed orbital decomposition method aids in accurate active space selection.
  • The program provides accurate hyperfine coupling constants for a range of atoms.