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

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital 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...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

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...

Atomic Orbitals

Atomic Orbitals

An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.

You might also read

Related Articles

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

Sort by

Same author

Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces.

Journal of chemical theory and computation·2026

Same author

La Tunisie medicale·2026

Same author

Screening for Familial Hypercholesterolemia in Tunisia using Whole Exome Sequencing: Importance in diagnosis and healthcare management.

La Tunisie medicale·2026

Same author

Conductance modulation in graphene/antiferromagnet van der Waals heterostructures induced by magnetic order.

Nanoscale·2025

Same author

Modulated Ligand-Ligand Exchange Coupling and Elusive Spinmerism in a Bis(verdazyl)iron(II) Complex.

Inorganic chemistry·2025

Same author

Thermally-induced covalent coupling of cobalt porphyrin molecules on Au(111).

Journal of physics. Condensed matter : an Institute of Physics journal·2025

Search research articles

Related Experiment Video

Updated: May 18, 2026

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

Multi-scale multireference configuration interaction calculations for large systems using localized orbitals:

Cristian Chang¹, Carmen J Calzado, Nadia Ben Amor

¹Institut de Ciencia Molecular, Parc Científic, Universitat de València, Catedrático José Beltrán, 2. E-46980 València, Spain.

The Journal of Chemical Physics

|September 18, 2012

Summary

A novel multireference configuration interaction method uses localized orbitals to divide molecular systems into regions of importance. This approach enhances computational efficiency and accuracy by selectively treating interactions, offering a cost-effective solution for complex chemical calculations.

More Related Videos

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

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Related Experiment Videos

Last Updated: May 18, 2026

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

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

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Area of Science:

Computational chemistry
Quantum chemistry
Theoretical chemistry

Background:

Accurate electronic structure calculations are crucial for understanding molecular behavior.
Traditional methods like multireference configuration interaction can be computationally expensive.
Localized orbitals offer a way to simplify complex electronic structures.

Purpose of the Study:

To develop a more efficient multireference configuration interaction (MRCI) method.
To leverage localized orbitals for improved computational cost and accuracy.
To demonstrate the flexibility and generality of the proposed approach.

Main Methods:

A new MRCI method employing localized orbitals is introduced.
Molecular systems are partitioned into regions based on importance.
Interaction cutoffs are adaptively set for different regions.

Main Results:

The method enhances the benefits of localized orbitals by allowing neglect of long-range interactions.
Selective treatment of interactions in different molecular regions leads to significant cost reduction.
High-quality results are achievable at a lower computational expense.
The approach demonstrates generality by regionalization based on orbital type (σ or π).

Conclusions:

The proposed localized orbital MRCI method offers a computationally efficient and accurate alternative for electronic structure calculations.
The adaptive regionalization strategy provides flexibility and broad applicability across various molecular systems.
This method presents a promising direction for advancing theoretical chemistry research.