Published May 1985
| Version v1
Journal article
Statistical electron angular correlation coefficients for atoms within the Hohenberg-Kohn-Sham theory
Creators
- 1. Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27514
Description
Statistical electron angular correlation coefficients tau = 2 < summation/sup /, have been obtained for the atomic systems 2He through 14Si, within the Hohenberg-Kohn-Sham density-functional formalism. These are computed with use of the spectral sum rules obtained from the pseudoexcitation spectrum employing the recent formulation of the time-dependent Kohn-Sham theory due to Bartolotti. Various approximations to the exchange-correlation energy functional are used and for first-row atoms, a comparison is made with the highly accurate correlation coefficients recently obtained by Thakkar. The present tau values show closer agreement with those of Thakkar with increasing number of electrons
Additional details
Publishing Information
- Journal Title
- Phys. Rev., A
- Journal Volume
- 31
- Journal Issue
- 5
- Series
- Phys. Rev., A.
- Journal Page Range
- 2806-2809
- ISSN
- 0556-2791
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 16078810
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ANGULAR CORRELATION; ATOMS; CORRELATION FUNCTIONS; ELECTRON CORRELATION; ENERGY-LEVEL DENSITY; EXCITATION; GROUND STATES; HELIUM; SPECTRA; STATISTICS
- Descriptors DEC
- CORRELATIONS; ELEMENTS; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; FUNCTIONS; MATHEMATICS; NONMETALS; RARE GASES