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

The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...

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...

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

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...

Electron Orbital Model

Electron Orbital Model

Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...

You might also read

Related Articles

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

Sort by

Same author

Simplified Ring and Ladder Renormalizations in Electron-Propagator Calculations of Molecular Ionization Energies.

The journal of physical chemistry. A·2025

Same author

Electron-propagator methods versus experimental ionization energies.

The Journal of chemical physics·2025

Same author

Numerical analysis of the complete active-space extended Koopmans's theorem.

The Journal of chemical physics·2024

Same author

Electron Binding Energies of Open-Shell Species from Diagonal Electron-Propagator Self-Energies with Unrestricted Hartree-Fock Spin-Orbitals.

The journal of physical chemistry. A·2024

Same author

<i>Ab Initio</i> Electron Propagators with an Hermitian, Intermediately Normalized Superoperator Metric Applied to Vertical Electron Affinities.

The journal of physical chemistry. A·2024

Same author

New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent-protein chromophores.

Physical chemistry chemical physics : PCCP·2024

Search research articles

Related Experiment Video

Updated: Jul 5, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Quasiparticle virtual orbitals in electron propagator calculations.

R Flores-Moreno¹, J V Ortiz

¹Department of Chemistry and Biochemistry, Auburn University Auburn, Alabama 36849-5312, USA. rflores@quijote.ugto.mx

The Journal of Chemical Physics

|May 2, 2008

Summary

Accurate electron binding energy calculations for large molecules are computationally limited by virtual orbital space. This study introduces a method using electron density difference matrices to reduce this space, improving accuracy and efficiency.

More Related Videos

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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

Related Experiment Videos

Last Updated: Jul 5, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

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

Area of Science:

Computational chemistry
Quantum chemistry
Molecular modeling

Background:

Accurate calculation of electron binding energies is crucial for understanding molecular properties.
Computational cost of electron propagator methods scales with the size of the virtual orbital space.
Current methods often face limitations due to the high rank of the virtual orbital space in large molecules.

Purpose of the Study:

To develop a computationally efficient method for calculating electron binding energies of large molecules.
To reduce the rank of the virtual orbital space without significant loss of accuracy.
To improve the performance of electron propagator methods.

Main Methods:

Utilizing electron density difference matrices corresponding to transition energies.
Applying the second-order quasiparticle approximation.
Reducing the rank of the virtual orbital space.

Main Results:

The proposed method yields a virtual orbital space of reduced rank.
Minor deviations observed compared to using the full virtual orbital set.
Demonstrated superior accuracy and efficiency over omitting high-energy virtual orbitals.

Conclusions:

Electron density difference matrices offer an effective way to reduce virtual orbital space rank.
This approach enhances the computational efficiency of electron binding energy calculations.
The method provides a viable alternative to traditional virtual orbital truncation strategies.