Atomic and Molecular Calculations with Pseudopotential Method. IV. Excited Atomic Valence-Electron Energy Values, Wavefunctions, and Oscillator Strengths
- 1 February 1969
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 50 (3) , 1404-1418
- https://doi.org/10.1063/1.1671205
Abstract
The pseudopotential equation of Phillips and Kleinman is solved numerically for the first six states, the first six states, and the first five or six states for the valence electron of the atoms Li, Na, K, Rb, Be+, Mg+, Ca+, Al++, Cu, and Zn+. From the calculated energy values it can be seen that the polarization effect of the valence electron on systems with large cores is important even when the valence electron is in a high excited state. The integrals needed to compute the oscillator strengths for all the allowed transitions between the calculated valence states are computed.
Keywords
This publication has 14 references indexed in Scilit:
- HARTREE–FOCK WAVE FUNCTIONS FOR EXCITED STATES: III. DIPOLE TRANSITIONS IN THREE-ELECTRON SYSTEMSCanadian Journal of Physics, 1967
- HARTREE–FOCK WAVE FUNCTIONS FOR EXCITED STATES: II. SIMPLIFICATION OF THE ORBITAL EQUATIONSCanadian Journal of Physics, 1966
- Pseudopotential Theory of Atomic and Molecular Rydberg StatesThe Journal of Chemical Physics, 1966
- Accurate Analytical Self-Consistent Field Functions for Atoms. IV. Ground States and Several Excited States for Atoms and Ions of Al and CuPhysical Review B, 1963
- Crystal Potential and Energy Bands of Semiconductors. III. Self-Consistent Calculations for SiliconPhysical Review B, 1960
- Nuclear Quadrupole and Electronic Heat Capacities of BismuthPhysical Review B, 1960
- New Method for Calculating Wave Functions in Crystals and MoleculesPhysical Review B, 1959
- Energy-Band Interpolation Scheme Based on a PseudopotentialPhysical Review B, 1958
- Self-Consistent Field with Exchange for CalciumProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1938
- Berechnung der Zahlen der Dispersionszentren des NatriumsThe European Physical Journal A, 1929