Related Experiment Video
Updated: Jul 23, 2026
09:00
Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations
Emmanuel Fromager1, Christian Teichteil, Laurent Maron
1Laboratoire de Physique Quantique, Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Paul Sabatier, Toulouse, France.
The Journal of Chemical Physics
|August 6, 2005
Summary
This study critically analyzes spin-orbit pseudopotential extraction methods. A new hybrid approach is proposed, improving accuracy for halogen atoms.
Area of Science:
- Atomic Physics
- Quantum Chemistry
- Computational Chemistry
Background:
- Spin-orbit pseudopotentials are crucial for accurate electronic structure calculations.
- Existing shape-consistent methods have limitations.
- Energy-consistent methods offer advantages but have different drawbacks.
Purpose of the Study:
- To critically analyze standard shape-consistent spin-orbit pseudopotential extraction.
- To propose a novel hybrid method combining shape- and energy-consistent approaches.
- To validate the new method for halogen atoms.
Main Methods:
- Perturbative analysis of all-electron Dirac-Coulomb calculations.
- Comparison with pseudopotential calculations using Lindgren and Morrisson formalism.
- Development and testing of a hybrid pseudopotential extraction technique.
Main Results:
- Identified limitations in conventional shape-consistent pseudopotential extraction.
- Successfully extracted and validated new hybrid spin-orbit pseudopotentials.
- Demonstrated improved performance for the (2)P ground state of halogens.
Conclusions:
- The proposed hybrid method offers a more robust approach to spin-orbit pseudopotential generation.
- This advancement can lead to more accurate computational chemistry results.
- The method shows promise for applications in atomic and molecular physics.
Related Concept Videos
02:44Atomic 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.
03:06The Pauli Exclusion Principle
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
03:21The 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.
02:35Molecular Orbital Theory I
Overview of Molecular Orbital Theory
02:38Valence 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...
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
01:03Atomic Nuclei: Nuclear Spin State Overview
NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of one, the...