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

Gauss's Law: Spherical Symmetry01:26

Gauss's Law: Spherical Symmetry

7.6K
A charge distribution has spherical symmetry if the density of charge depends only on the distance from a point in space and not on the direction. In other words, if the system is rotated, it doesn't look different. For instance, if a sphere of radius R is uniformly charged with charge density ρ0, then the distribution has spherical symmetry. On the other hand, if a sphere of radius R is charged so that the top half of the sphere has a uniform charge density ρ1 and the bottom half...
7.6K
Atomic Orbitals02:44

Atomic Orbitals

34.0K
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.
34.0K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.8K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
19.8K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

43.9K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
43.9K
Gauss's Law01:07

Gauss's Law

7.5K
If a closed surface does not have any charge inside where an electric field line can terminate, then the electric field line entering the surface at one point must necessarily exit at some other point of the surface. Therefore, if a closed surface does not have any charges inside the enclosed volume, then the electric flux through the surface is zero. What happens to the electric flux if there are some charges inside the enclosed volume? Gauss's law gives a quantitative answer to this question.
7.5K
Gauss's Law: Problem-Solving01:10

Gauss's Law: Problem-Solving

1.8K
Gauss's law helps determine electric fields even though the law is not directly about electric fields but electric flux. In situations with certain symmetries (spherical, cylindrical, or planar) in the charge distribution, the electric field can be deduced based on the knowledge of the electric flux. In these systems, we can find a Gaussian surface S over which the electric field has a constant magnitude. Furthermore, suppose the electric field is parallel (or antiparallel) to the area...
1.8K

You might also read

Related Articles

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

Sort by
Same author

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same author

Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces.

Physical chemistry chemical physics : PCCP·2026
Same author

Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD.

Journal of chemical theory and computation·2026
Same author

Relativistic quintuple-zeta basis sets for the p block.

The Journal of chemical physics·2026
Same author

Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the π-Linker of Carbazole-Based Systems.

The journal of physical chemistry. A·2025
Same author

Relativistic quintuple-zeta basis sets for the s block.

The Journal of chemical physics·2025

Related Experiment Video

Updated: Aug 17, 2025

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

8.0K

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets.

Kenneth G Dyall1, Paweł Tecmer2, Ayaki Sunaga3,4

  • 1Dirac Solutions, 10527 NW Lost Park Drive, Portland, Oregon97229, United States.

Journal of Chemical Theory and Computation
|December 14, 2022
PubMed
Summary

New diffuse basis sets for s, p, and d functions improve calculations for electron affinities and molecular properties. These optimized relativistic basis sets enhance accuracy for various elements and molecules in computational chemistry.

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: Aug 17, 2025

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
06:55

Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

Published on: September 26, 2016

8.0K
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:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate theoretical calculations require optimized basis sets, especially for diffuse functions describing outer electrons.
  • Relativistic effects are crucial for heavy elements in the s and d blocks.
  • Previous relativistic basis sets needed refinement for diffuse functions to improve accuracy.

Purpose of the Study:

  • To optimize diffuse s, p, and d functions for relativistic basis sets.
  • To enhance the accuracy of computational chemistry methods for electron affinities and molecular properties.
  • To provide reliable basis sets for studying anions, cations, and van der Waals complexes.

Main Methods:

  • Optimization of diffuse functions using a weighted average of anionic configurations (s^2, p^2) and d-shell configurations (d^n).
  • Extrapolation of exponents for groups 2 and 12 due to unstable anions.
  • Application of the new basis sets to calculate electron affinities, double electron affinities, potential energy curves, and response properties.

Main Results:

  • Successfully optimized diffuse s, p, and d functions for relativistic basis sets.
  • Demonstrated the utility of the new basis sets in accurate calculations for group 11 elements, group 11 monocations, Mg2 and Ca2 dimers, and various anions and molecules.
  • Achieved reliable results for electron affinities, double electron affinities, van der Waals interactions, and response properties.

Conclusions:

  • The optimized diffuse basis sets provide a significant improvement for relativistic calculations.
  • These basis sets are valuable tools for accurate theoretical investigations of electron affinities and molecular structures.
  • The study contributes to the development of more precise computational methods in chemistry.