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
Valence Bond Theory02:45

Valence Bond Theory

31.8K
Overview of Valence Bond Theory
31.8K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

31.7K
Overview of Molecular Orbital Theory
31.7K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.3K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
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

You might also read

Related Articles

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

Sort by
Same author

Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry.

The journal of physical chemistry. B·2026
Same author

Exploring the Copper(I)-Catalyzed Azide-Alkyne Cycloaddition: A Unified Reaction Valley Approach and Local Vibrational Mode Study.

The journal of physical chemistry. A·2026
Same author

Generalized Turnstile Rotation: Formulation, Visualization, Workflow Implementation, and Application for Modeling Polytopal Rearrangements.

Journal of computational chemistry·2026
Same author

Local Vibrational Mode Analysis of Phonon Dispersion Relations in Crystals.

Journal of chemical theory and computation·2026
Same author

Assessing the Stability of Metal-Organic Frameworks with Local Vibrational Mode Theory.

The journal of physical chemistry. C, Nanomaterials and interfaces·2026
Same author

Strength of FeS Bonds and Hydrogen Bonds in Small Molecule Inhibitors of Bacterioferritin: QM/MM and Local Mode Analysis.

Journal of computational chemistry·2025

Related Experiment Video

Updated: Jun 6, 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

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions.

Carlos V Santos-Jr1, Elfi Kraka2, Renaldo T Moura2,3

  • 1Department of Chemistry, Federal University of Paraiba, João Pessoa, Brazil.

Journal of Computational Chemistry
|November 28, 2024
PubMed
Summary
This summary is machine-generated.

This study extends overlap density (OP) and topological descriptors (TOP) to multiconfigurational wavefunctions. OP/TOP analysis reveals insights into chemical bonding, particularly in polar bonds and during dissociation.

Keywords:
LVMMCSCFQTAIMoverlap model

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 6, 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
  • Chemical Bonding Theory
  • Computational Chemistry

Background:

  • Chemical bond models evolved with quantum mechanics.
  • Overlap density and topological descriptors offer insights into bonding.

Purpose of the Study:

  • Extend overlap density/topological descriptors (OP/TOP) to multiconfigurational wavefunctions.
  • Compare OP/TOP descriptors using CASSCF and DCD-CAS(2) wavefunctions.
  • Analyze chemical bonds in diverse molecular systems.

Main Methods:

  • Application of OP/TOP descriptors to multiconfigurational wavefunctions.
  • Comparative analysis using CASSCF and DCD-CAS(2) methods.
  • Study of X-O bonds in X-OH and Li-X' bonds.

Main Results:

  • OP/TOP analysis aligns with established bonding theories (QTAIM, LVM).
  • Overlap densities shift towards more electronegative atoms in polar bonds.
  • OP/TOP descriptors show sensitivity to ionic/neutral inversion during Li-F dissociation.

Conclusions:

  • OP/TOP descriptors provide valuable insights into chemical bond dynamics.
  • This method enhances understanding of multiconfigurational bonding.
  • Potential for elucidating complex bond phenomena in various molecular systems.