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MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

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...

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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...

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Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

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Related Experiment Video

Updated: Dec 19, 2025

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

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

Published on: April 12, 2019

Modern quantum chemistry with [Open]Molcas.

Francesco Aquilante¹, Jochen Autschbach², Alberto Baiardi³

¹Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

The Journal of Chemical Physics

|June 8, 2020

Summary

This summary is machine-generated.

OpenMolcas is a versatile ab initio electronic structure program. It offers advanced computational methods for diverse chemical applications, including magnetic property calculations using advanced wave functions.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Last Updated: Dec 19, 2025

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

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Published on: April 12, 2019

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Ab initio electronic structure programs are crucial for understanding molecular behavior.
Accurate computational methods are needed to model complex chemical systems.
OpenMolcas provides a comprehensive suite of theoretical tools.

Purpose of the Study:

To provide an overview of the MOLCAS/OpenMolcas program.
To highlight its diverse computational capabilities.
To showcase its application in various chemical studies.

Main Methods:

Utilizes Hartree-Fock and density functional theory.
Implements various multiconfigurational theories.
Employs density matrix renormalization group methods for wave functions.

Main Results:

Demonstrates the program's utility in a wide range of chemical applications.
Highlights successful calculations of magnetic properties.
Showcases the accuracy of advanced theoretical models.

Conclusions:

MOLCAS/OpenMolcas is a powerful and flexible tool for electronic structure calculations.
Its advanced methods enable accurate prediction of molecular properties.
The program facilitates cutting-edge research in computational chemistry.