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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.

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

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...

The Energies of Atomic Orbitals

The Energies of Atomic Orbitals

In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

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A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation.

Daniel S King¹, Laura Gagliardi¹

¹Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

Journal of Chemical Theory and Computation

|April 16, 2021

Summary

This summary is machine-generated.

This study introduces a ranked-orbital approach to standardize active space selection for multireference wave function methods in high-throughput chemistry computations. The new approximate pair coefficient (APC) method effectively identifies important orbitals for accurate calculations.

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Published on: October 1, 2014

Area of Science:

Computational Chemistry
Quantum Chemistry

Background:

High-throughput computation has advanced many chemistry fields.
Multireference wave function methods are challenging for automation due to active space selection complexities.

Purpose of the Study:

To develop a standardized, automated approach for active space selection in multireference methods.
To enable high-throughput computation for multireference wave function calculations.

Main Methods:

Proposed a ranked-orbital approach for active space selection.
Distinguished orbital generation from orbital ranking methods.
Introduced the approximate pair coefficient (APC) method for orbital importance estimation.

Main Results:

Demonstrated the utility of the ranked-orbital approach across 1120 calculations for small molecule excitation energies.
Showed that distinguishing orbital generation and ranking is beneficial.
The APC method performed well on test systems.

Conclusions:

The ranked-orbital approach standardizes multireference methods for high-throughput computation.
The APC method provides an effective way to estimate orbital importance for active space selection.