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MO Theory and Covalent Bonding

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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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Related Experiment Video

Updated: Nov 10, 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

Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density

¹Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, Bergstraße 66c, 01069 Dresden, Germany.

Molecules (Basel, Switzerland)

|April 3, 2021

Summary

This study introduces an improved atomic fragment method for density functional theory calculations. The new approach accurately predicts bond length contractions in molecules using only atomic electron densities, advancing computational chemistry.

Keywords:

Pauli kinetic energy Pauli potential bifunctional approach chemical bonding deformation potentials orbital-free density functional theory real space

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Spatial Separation of Molecular Conformers and Clusters

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Last Updated: Nov 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

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

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Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

The atomic fragment approximation is a recent method for density functional theory (DFT).
Existing methods require complex calculations and parameters.
There is a need for accurate, parameter-free DFT methods.

Purpose of the Study:

To develop an advanced ab initio, parameter-free, orbital-free DFT method.
To improve upon the bare atomic fragment approach.
To accurately model molecular properties like bond-length contraction.

Main Methods:

Utilized a bifunctional formalism treating potential and electron density as separate variables.
Approximated the molecular Pauli potential using atomic fragment contributions and a deformation potential.
Employed monopole expansion of atomic electron densities.

Main Results:

Successfully reproduced bond-length contraction in second-row homonuclear dimers.
Demonstrated the model's ability to capture effects of multiple bonding.
Showed that angular quantum numbers are not necessary for this prediction.

Conclusions:

The new method offers an accurate and efficient approach to DFT calculations.
It provides a physically intuitive way to understand bond-length contraction.
This work advances the development of parameter-free electronic structure methods.