Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Valence Bond Theory and Hybridized Orbitals

Valence Bond Theory and Hybridized Orbitals

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...

VSEPR Theory and the Basic Shapes

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Valence Bond Theory

Valence Bond Theory

Overview of Valence Bond Theory

The Aufbau Principle and Hund's Rule

The Aufbau Principle and Hund's Rule

To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...

VSEPR Theory

VSEPR Theory

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...

You might also read

Related Articles

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

Sort by

Same author

Unraveling the Electronic Origin of Selectivity in Ambimodal Transition States with Valence Bond Theory.

The journal of physical chemistry. A·2026

Same author

Severity-associated cross-reactive anti-sarbecovirus antibody responses in COVID-19 convalescents and isolation of a dual-targeting monoclonal antibody with cross-neutralizing activity.

Frontiers in immunology·2026

Same author

Impact of ambient fine particulate matter (PM<sub>2.5</sub>) pollution on disease burden in BRICS from 1990 to 2023: evidence from the Global Burden of Disease Study 2023.

BMJ global health·2026

Same author

Mapping the Energy Flow of Cooperativity: Real-Space Energy Decomposition Analysis of the Three-Body Effect.

The journal of physical chemistry. A·2026

Same author

Correction: The association between platelet-to-albumin ratio and diabetic peripheral neuropathy: A cross-sectional study in the Chinese population.

PloS one·2026

Same author

Toward Robust Three-State Diabatization: A Systematic Benchmark of O(3) Transformation Parameterizations.

Journal of chemical theory and computation·2026

Search research articles

Related Experiment Video

Updated: May 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Low-Rank Algorithms for Ab Initio Valence Bond Approaches.

Chenru Ji¹, Yueyang Zhang¹, Fuming Ying¹

¹State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Journal of Chemical Theory and Computation

|February 24, 2025

Summary

Valence bond (VB) theory now efficiently optimizes orbitals in large molecules using low-rank algorithms. This computational advance makes ab initio VB methods applicable to complex systems, enhancing chemical bond and reaction mechanism studies.

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Related Experiment Videos

Last Updated: May 26, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Area of Science:

Computational chemistry
Theoretical chemistry
Quantum chemistry

Background:

Valence bond (VB) theory offers intuitive insights into chemical bonding and reaction mechanisms.
Traditional VB methods face computational challenges, limiting their application to small systems.

Purpose of the Study:

To enhance the efficiency and scalability of ab initio Valence Bond (VB) theory.
To enable the study of larger and more complex molecular systems using VB methods.

Main Methods:

Integration of low-rank algorithms, including resolution of the identity and chain of spheres for exchange.
Application of these algorithms to Fock matrix construction and integral transformations in VB calculations.

Main Results:

Significant reduction in computational expense and storage requirements for VB calculations.
Preservation of chemical accuracy despite computational efficiency gains.
Enabling efficient optimization of the full orbital set in ab initio VB theory.

Conclusions:

Low-rank techniques overcome historical limitations of VB theory, extending its applicability.
The enhanced VB method can now be used for molecular systems exceeding 100 atoms.
This advancement allows for the study of larger, more realistic molecular systems from a VB perspective.