Calculation of self-consistent-field-Xαwave functions. Core-exchange polarization calculation for free atoms
- 1 January 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 25 (1) , 580-582
- https://doi.org/10.1103/physreva.25.580
Abstract
Core-exchange polarization (CEP) effects in free atoms have been calculated for 15 different atomic configurations of Li, Be, B, C, N, O, F, Na, Cl, K, Rb, and Cs using the self-consistent-field- wave functions. Comparison with other results from the unrestricted Hartree-Fock (UHF) calculations and with experiments revealed that the approximation does not reproduce well the CEP effects for each orbital, but it presents rather a good value for the total CEP effect.
Keywords
This publication has 21 references indexed in Scilit:
- The chemisorption of O2and CO on Pt metal: An SCF-Xα studyMolecular Physics, 1980
- Photoelectron and electronic spectra of Rh2Cl2(CO)4 and Rh2Cl2(PF3)4. Assignments from SCF-X.alpha.-SW calculationsInorganic Chemistry, 1980
- A study of the electronic structure of the actinide tetrahalides UF4, ThF4, UCl4 and ThCl4 using vacuum ultraviolet photoelectron spectroscopy and SCF-Xα scattered wave calculationsThe Journal of Chemical Physics, 1980
- On first-row diatomic molecules and local density modelsThe Journal of Chemical Physics, 1979
- Discontinuous approximate molecular electronic wave‐functionsInternational Journal of Quantum Chemistry, 1977
- Numerical calculation of one-electron properties from SCF–Xα–SW wavefunctions for LiHThe Journal of Chemical Physics, 1976
- The electronic structure of transition metal carbonyl complexesMolecular Physics, 1975
- Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small moleculesChemical Physics, 1973
- Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedureChemical Physics, 1973
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951