Abstract
The mass-velocity and Darwin terms of the one-electron-atom Pauli equation have been added to the Hartree-Fock differential equations by using the HX formula to calculate a local central field potential for use in these terms. Introduction of the quantum number j is avoided by omitting the spin-orbit term of the Pauli equation. The major relativistic effects, both direct and indirect, are thereby incorporated into the wave functions, while allowing retention of the commonly used nonrelativistic formulation of energy level calculations. The improvement afforded in calculated total binding energies, excitation energies, spin-orbit parameters, and expectation values of rm is comparable with that provided by fully relativistic Dirac-Hartree-Fock calculations.
Keywords
PhysicsDirac equationWave functionPauli exclusion principleAtomic physicsQuantum electrodynamicsQuantum mechanicsDirac (video compression format)Relativistic quantum chemistryElectronSpin (aerodynamics)Atom (system on chip)
Affiliated Institutions
Related Publications
Relativistic effects in <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH
A method is described for obtaining l-dependent relativistic effective core potentials (ECPs) from Dirac–Fock self-consistent field atomic wave functions. These potentials are d...
Improved <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimers
Effective core potentials for the Ar, Kr, and Xe atoms derived from numerical Hartree–Fock and Dirac–Hartree–Fock wave functions are applied in SCF and CI calculations of homonu...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms
An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials (EP). The EP’s are based on numerica...
<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ...
<i>A</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe
A b initio self-consistent field calculations are reported for a series of diatomic molecules using relativistic effective core potentials (REP) and basis sets appropriate for ω...
Publication Info
- Year
- 1976
- Type
- article
- Volume
- 66
- Issue
- 10
- Pages
- 1010-1010
- Citations
- 984
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
984
OpenAlex
Cite This
Robert D. Cowan,
D. C. Griffin
(1976).
Approximate relativistic corrections to atomic radial wave functions*.
Journal of the Optical Society of America
, 66
(10)
, 1010-1010.
https://doi.org/10.1364/josa.66.001010
Identifiers
- DOI
- 10.1364/josa.66.001010