Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Ionization Energy03:12

Ionization Energy

The amount of energy required to remove the most loosely bound electron from a gaseous atom in its ground state is called its first ionization energy (IE1). The first ionization energy for an element, X, is the energy required to form a cation with 1+ charge:
The Energies of Atomic Orbitals03:21

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 I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
MO Theory and Covalent Bonding02:40

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...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

You might also read

Related Articles

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

Sort by
Same author

Triply N-Confused Hexaphyrins(1.1.1.1.1.0) Synthesized From N-Confused Hexaphyrin(2.1.1.1.1.1): Aromaticity Modulation, Metal Coordination, and Photothermal Conversion.

Angewandte Chemie (International ed. in English)·2026
Same author

Thiaheptapyrrin and Thiatetrapyrrin Armed p-Phenylene-Bridged Norrole as NIR-II Dyes: Photothermal Behavior Effectively Enhanced by Protonation and Deprotonation.

Chemistry, an Asian journal·2026
Same author

Interaction of Polymer of Intrinsic Microporosity PIM‑1 with Explosive Analytes at the Molecular Level: Combined Experiment and Computational Modeling.

The journal of physical chemistry. C, Nanomaterials and interfaces·2026
Same author

Structure of Fluoride Anion Aqueous Solution Derived from X-ray Spectroscopy.

The journal of physical chemistry. B·2026
Same author

Single-molecule electrical characterization of photoinduced aggregation evolution.

Nature communications·2026
Same author

Synergistic Dual-Passivation via Indium Doping and Zwitterionic Ligands for Efficient Pure-Blue Perovskite Light-Emitting Diodes.

ACS applied materials & interfaces·2026

Related Experiment Video

Updated: Jul 10, 2026

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies.

Guangde Tu1, Vincenzo Carravetta, Olav Vahtras

  • 1Institute of Chemical-Physical Processes, Area of Research CNR, via Moruzzi 1, 56124 Pisa, Italy.

The Journal of Chemical Physics
|November 13, 2007
PubMed
Summary

We developed a self-interaction correction for Kohn-Sham calculations to accurately predict core electron binding energies. This method offers a promising, efficient, and accurate tool for calculating core ionization potentials.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

Related Experiment Videos

Last Updated: Jul 10, 2026

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
06:53

Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

Published on: July 27, 2018

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides
11:04

Ion Mobility-Mass Spectrometry Techniques for Determining the Structure and Mechanisms of Metal Ion Recognition and Redox Activity of Metal Binding Oligopeptides

Published on: September 7, 2019

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Density Functional Theory

Background:

  • Accurate prediction of core electron binding energies is crucial for chemical analysis.
  • Standard Kohn-Sham density functional theory (DFT) methods face challenges with self-interaction errors, impacting core-level calculations.
  • Existing methods like Delta Kohn-Sham require separate optimizations for ground and excited states, increasing computational cost.

Purpose of the Study:

  • To introduce a simple self-interaction correction (SIC) to Kohn-Sham orbital energies.
  • To evaluate the effectiveness of this SIC for predicting core electron binding energies and chemical shifts.
  • To compare the proposed method with experimental data and the Delta Kohn-Sham approach.

Main Methods:

  • Application of a novel self-interaction correction to ground-state Kohn-Sham DFT.
  • Systematic calculations on a series of organic compounds of varying sizes and types.
  • Comparison with experimental ionization potentials and results from the Delta Kohn-Sham method.
  • Introduction and optimization of a fitting parameter (alpha) for improved accuracy.

Main Results:

  • The proposed self-interaction corrected Kohn-Sham method shows good agreement with experimental core ionization potentials.
  • A unique parameter value (alpha=0.72) combined with basis sets larger than 6-31G provides reliable predictions.
  • The method demonstrates improved accuracy compared to standard approaches for core ionization energies.
  • Internal parameterizations were found to be well-controlled.

Conclusions:

  • The self-interaction corrected Kohn-Sham approach offers a computationally efficient and accurate method for predicting core ionization potentials.
  • This technique presents a viable alternative to more computationally intensive methods for core-level electronic structure calculations.
  • The findings suggest this method is a promising tool for advancing chemical shift and binding energy predictions.