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 Experiment Video

Updated: May 21, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

On orthogonality constrained multiple core-hole states and optimized effective potential method.

V N Glushkov1, X Assfeld

  • 1Department of Physics,, Electronics and Computer Systems, Dnipropetrovsk National University, Ukraine. v_n_glushkov@yahoo.com

Journal of Computational Chemistry
|June 15, 2012
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
Hybridization of Atomic Orbitals I03:24

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...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Valence Bond Theory and Hybridized Orbitals02:38

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...
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
Atomic Orbitals02:44

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

Hylleraas' variational method with orthogonality restrictions.

Journal of molecular modeling·2019
Same author

On the orthogonality of states with approximate wavefunctions.

Journal of molecular modeling·2019
Same author

Novel quinoxalinone-based push-pull chromophores with highly sensitive emission and absorption properties towards small structural modifications.

Physical chemistry chemical physics : PCCP·2018
Same author

Probing halogen-halogen interactions in solution.

Physical chemistry chemical physics : PCCP·2017
Same author

Doubly, triply, and multiply excited states from a constrained optimized effective potential method.

The Journal of chemical physics·2010
Same author

Optimized effective potential method for individual low-lying excited states.

The Journal of chemical physics·2007

This study introduces a unified framework for calculating multiple core-hole states using optimized effective potential (OEP) methods. The new approach accurately predicts core ionization energies for atoms and molecules.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Accurate calculation of core-hole states is crucial for understanding atomic and molecular electronic structure.
  • Existing methods like the Delta self-consistent field (Δ-SCF) approach have limitations in handling multiple core-hole states.
  • The optimized effective potential (OEP) methodology offers a promising alternative for electronic structure calculations.

Purpose of the Study:

  • To develop a unified computational framework for constructing and calculating multiple core-hole states within the OEP methodology.
  • To extend the constrained OEP method for accurate prediction of single and double core ionization energies.
  • To investigate the implementation of this method for atoms and molecules.

Main Methods:

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Related Experiment Videos

Last Updated: May 21, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

  • Development of a constrained OEP method incorporating orthogonality constraints for Slater determinants.
  • Utilizing a direct mapping formulation to derive a local effective potential from the external potential.
  • Incorporating correlation corrections from second-order many-body perturbation theory.
  • Solving the one-particle Schrödinger equation with the derived local potential.

Main Results:

  • Demonstrated a unified framework capable of treating single, double, and multiple core-hole states.
  • Calculated single and double core ionization potentials showing agreement with experimental and other computational data.
  • The direct mapping formulation ensures the effective potential possesses the symmetry of the external potential.

Conclusions:

  • The developed constrained OEP method provides an accurate and unified approach for calculating core-hole states.
  • This methodology is readily applicable to both atoms and molecules.
  • The study highlights the advantages of the direct mapping formulation for effective potential construction in electronic structure calculations.