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Valence Bond Theory

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...

Valence Bond Theory

Valence Bond Theory

Overview of Valence Bond Theory

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

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...

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

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...

Ionic Bonding and Electron Transfer

Ionic Bonding and Electron Transfer

Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.

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Related Experiment Video

Updated: Jan 2, 2026

1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions

1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions

Published on: October 10, 2016

Valence-Only Correlation in LiH and BeH⁺.

W A Sanders¹, M Krauss²

¹The Catholic University of America, Washington, D.C. 20017.

Journal of Research of the National Bureau of Standards. Section A, Physics and Chemistry

|December 12, 2019

Summary

The pseudonatural orbital procedure accurately calculates molecular properties for lithium hydride (LiH) and beryllium hydride ion (BeH+). This method provides reliable dissociation energies, matching experimental data for LiH.

Keywords:

BeH+LiH correlation energy dissociation energy molecular orbital potential energy curve

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Last Updated: Jan 2, 2026

1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions

1,3,5-Triphenylbenzene and Corannulene as Electron Receptors for Lithium Solvated Electron Solutions

Published on: October 10, 2016

A Protocol for Safe Lithiation Reactions Using Organolithium Reagents

A Protocol for Safe Lithiation Reactions Using Organolithium Reagents

Published on: November 12, 2016

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Area of Science:

Computational chemistry
Quantum chemistry
Molecular modeling

Background:

Accurate calculation of molecular properties is crucial for understanding chemical bonding and reactivity.
Traditional methods often face challenges in precisely describing electron correlation, especially in diatomic molecules.

Purpose of the Study:

To apply the pseudonatural orbital procedure for calculating the potential energy curve of LiH.
To determine the dissociation energy of BeH+ using this novel computational approach.

Main Methods:

The pseudonatural orbital procedure was employed, focusing correlation on the two-electron bonding pair.
Estimates of sigma (σ) and pi (π) type electron correlation were derived.

Main Results:

Calculations for LiH showed excellent agreement with existing high-accuracy results.
The computed dissociation energies for LiH were found to be accurate within 0.15 to 0.2 eV when compared to experimental data.

Conclusions:

The pseudonatural orbital procedure offers a reliable and accurate method for calculating molecular potential energy curves and dissociation energies.
This approach effectively captures essential electron correlation effects for improved theoretical predictions in computational chemistry.