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 I03:24

Hybridization of Atomic Orbitals I

47.4K
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...
47.4K
VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

42.6K
Effect of Lone Pairs of Electrons on Molecule Geometry
42.6K
VSEPR Theory02:37

VSEPR Theory

9.6K
Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...
9.6K
Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

966
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...
966
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

68.7K
Overview of VSEPR Theory
68.7K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.4K
Molecular Orbital Energy Diagrams
19.4K

You might also read

Related Articles

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

Sort by
Same author

One-Pot, One-Step Mn-bis(imino)pyridine Complexes through Sonochemistry.

Inorganic chemistry·2026
Same author

Spin-orbit-resolved strong-field ionization from real-time relativistic dynamics.

The Journal of chemical physics·2026
Same author

GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules.

Journal of chemical theory and computation·2026
Same author

Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled Cluster for Open-Shell Systems: TD-EA/IP-EOMCC.

The journal of physical chemistry. A·2026
Same author

Analytic Nonadiabatic Derivative Couplings Using Noncollinear Spin-Flip TDDFT.

Journal of chemical theory and computation·2026
Same author

Designing quantum chemistry algorithms with just-in-time compilation.

The Journal of chemical physics·2026

Related Experiment Video

Updated: Jul 31, 2025

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K

Scalar Breit interaction for molecular calculations.

Shichao Sun1, Jordan Ehrman1, Tianyuan Zhang1

  • 1Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.

The Journal of Chemical Physics
|May 4, 2023
PubMed
Summary

This study introduces scalar Hamiltonians for accurate atomic and molecular calculations, significantly reducing computational cost. These new methods capture nearly all the total energy with a fraction of the resources needed for full calculations.

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
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

Related Experiment Videos

Last Updated: Jul 31, 2025

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.0K
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
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

Area of Science:

  • Relativistic Quantum Chemistry
  • Atomic and Molecular Physics
  • Computational Chemistry

Background:

  • Accurate four-component calculations of atomic and molecular systems rely on variational treatment of two-electron interactions.
  • The Dirac-Hartree-Fock method serves as a foundation for high-accuracy relativistic calculations.

Purpose of the Study:

  • To introduce novel scalar Hamiltonians derived from Dirac-Coulomb-Gaunt and Dirac-Coulomb-Breit operators.
  • To enable more computationally efficient, high-accuracy relativistic many-body theory.

Main Methods:

  • Development of scalar Hamiltonians based on spin separation in the Pauli quaternion basis.
  • Incorporation of scalar spin-spin and orbit-orbit interactions.
  • Benchmark calculations on Aun (n = 2-8) systems.

Main Results:

  • The scalar Dirac-Coulomb-Breit Hamiltonian captures 99.99% of the total energy.
  • Achieved with only 10% of the computational cost compared to the full Dirac-Coulomb-Breit Hamiltonian using real-valued arithmetic.
  • Demonstrated significant computational savings while maintaining high accuracy.

Conclusions:

  • The developed scalar relativistic formulation provides a theoretical foundation for cost-effective, high-accuracy calculations.
  • Enables advancements in correlated variational relativistic many-body theory.
  • Opens avenues for more accessible high-precision quantum chemical computations.