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: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

2.4K
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...
2.4K
Coupled Reactions01:17

Coupled Reactions

10.4K
Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
10.4K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

46.9K
sp3d and sp3d 2 Hybridization
46.9K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.5K
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...
1.5K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.4K
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 involved orbitals. The...
1.4K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

64.4K
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...
64.4K

You might also read

Related Articles

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

Sort by
Same author

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

The Journal of chemical physics·2021
Same author

Elaborated thermochemical treatment of HF, CO, N<sub>2</sub>, and H<sub>2</sub>O: Insight into HEAT and its extensions.

The Journal of chemical physics·2021
Same author

Unitary coupled-cluster based self-consistent polarization propagator theory: A quadratic unitary coupled-cluster singles and doubles scheme.

The Journal of chemical physics·2021
Same author

Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb<sub>2</sub><sup></sup>.

The Journal of chemical physics·2021
Same author

Electronic structure of NdO via slow photoelectron velocity-map imaging spectroscopy of NdO<sup>--</sup>.

The Journal of chemical physics·2021
Same author

Accurate prediction and measurement of vibronic branching ratios for laser cooling linear polyatomic molecules.

The Journal of chemical physics·2021
Same journal

The influence of chirality on the macroscopic behavior of multiferroic smectic phases.

The Journal of chemical physics·2026
Same journal

Polaron transformed canonically consistent quantum master equation.

The Journal of chemical physics·2026
Same journal

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

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. I. Conformer- and isomer-resolved infrared spectra.

The Journal of chemical physics·2026
Same journal

Transient hydroperoxyalkyl intermediates (•QOOH) in isopentane oxidation. II. Isomer-resolved unimolecular dynamics.

The Journal of chemical physics·2026
Same journal

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Dec 19, 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

8.6K

Coupled-cluster techniques for computational chemistry: The CFOUR program package.

Devin A Matthews1, Lan Cheng2, Michael E Harding3

  • 1Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, USA.

The Journal of Chemical Physics
|June 8, 2020
PubMed
Summary
This summary is machine-generated.

The CFOUR program system offers advanced capabilities for coupled-cluster theory and molecular property calculations. Recent updates enhance its functionality, enabling new computational chemistry applications.

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

8.8K
Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
06:29

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

5.9K

Related Experiment Videos

Last Updated: Dec 19, 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

8.6K
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

8.8K
Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin
06:29

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

5.9K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Overview of the CFOUR program system since its inception in 1989.
  • Highlights established capabilities in high-level coupled-cluster theory.
  • Focuses on recent and upcoming features.

Purpose of the Study:

  • To provide an updated overview of the CFOUR program system.
  • To detail lesser-known and recently released functionalities.
  • To illustrate new capabilities with examples and discuss applications.

Main Methods:

  • Review of CFOUR program evolution and features.
  • Presentation of new functionalities with representative examples.
  • Discussion of user education for new applications.

Main Results:

  • Comprehensive overview of CFOUR's established and emerging capabilities.
  • Demonstration of new features enabling novel computational chemistry applications.
  • Insights into future directions and program support.

Conclusions:

  • CFOUR is a continuously evolving program system for advanced computational chemistry.
  • Recent developments expand its applicability in molecular property calculations.
  • The program is accessible with outlined distribution and support channels.