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

Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

18.9K
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...
18.9K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

31.8K
sp3d and sp3d 2 Hybridization
31.8K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

46.5K
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...
46.5K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.0K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
21.0K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.1K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.1K
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

16.5K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
16.5K

You might also read

Related Articles

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

Sort by
Same author

Gating Upconversion Electroluminescence in a Single Molecule via Adsorption-Induced Interaction of Unpaired Spin.

ACS nano·2026
Same author

Electron-Donating Ligand in Oxidorhenium(V) Chemistry: Consequences for Isomerism and Catalyst Properties.

Inorganic chemistry·2026
Same author

Direct Measurement of 4f-4f Transitions and Electronic Hot Bands in Lanthanoid-Antenna Complexes by Helium-Tagging Spectroscopy: Toward Molecular-Scale Trapped Ion Qubits.

The journal of physical chemistry letters·2025
Same author

Lanthanoid Luminophores with Linear, Bipyridine-Based Antenna Ligands.

Inorganic chemistry·2025
Same author

Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications.

The journal of physical chemistry. A·2025
Same author

Di-π-methane rearrangement in 1-phosphabarrelenes: formation and reactivity of an unprecedented 2-phosphasemibullvalene.

Chemical communications (Cambridge, England)·2025

Related Experiment Video

Updated: Jun 4, 2025

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

8.4K

A General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion Approaches.

Christof Holzer1, Yannick J Franzke2

  • 1Institute of Theoretical Solid State Physics, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Straße 1, 76131 Karlsruhe, Germany.

Journal of Chemical Theory and Computation
|December 20, 2024
PubMed
Summary

Two new density functionals, CHYF-PBE and CHYF-B95, offer accurate and transferable quantum mechanical calculations across various applications. These general-purpose tools demonstrate excellent performance and numerical robustness for diverse systems.

More Related Videos

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

8.1K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.7K

Related Experiment Videos

Last Updated: Jun 4, 2025

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

8.4K
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

8.1K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.7K

Area of Science:

  • Quantum chemistry and condensed matter physics.
  • Development of novel computational methods for materials science.

Background:

  • Density functional theory (DFT) is a cornerstone in quantum physics, chemistry, and materials science.
  • A wide array of DFT approximations exist, tailored for specific applications from molecular to solid-state systems.

Purpose of the Study:

  • To construct two new, general-purpose local hybrid exchange-correlation density functionals.
  • To ensure transferability and accuracy across diverse chemical and physical systems, including various Fermions.

Main Methods:

  • First-principles construction of two local hybrid density functionals: CHYF-PBE and CHYF-B95.
  • Assessment of functional performance using a wide range of properties: thermochemistry, excitation energies, spectroscopic parameters (Mössbauer, NMR, EPR), and magnetizabilities.
  • Demonstration of generalization to arbitrary Fermions, exemplified by electron-proton correlation.

Main Results:

  • The new functionals exhibit excellent performance across all tested properties, validating their accuracy.
  • Constraint satisfaction is achieved even with full exact exchange admixtures.
  • Numerical robustness is demonstrated, requiring only small grids for converged results.
  • Generalizability to other Fermions like protons is shown.

Conclusions:

  • The developed density functionals (CHYF-PBE and CHYF-B95) are highly accurate, transferable, and numerically robust.
  • These functionals serve as versatile, general-purpose tools for a broad spectrum of quantum mechanical studies.
  • The methodology enables the creation of advanced DFT approximations for diverse scientific challenges.