ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A variational formulation of the Hartree-Fock-Roothaan (HFR) theory for open shell ions in presence of time dependent perturbations is presented. The theory has been used to calculate the dynamic polarizabilities of the first three ions of the Li sequence. The polarizability values, extrapolated to zero frequency, show good shell by shell agreement with the corresponding static results. The polarizability graphs display resonance behaviour at the transition frequencies of the ions, and a study of these points leads to analytic HF wave functions for their low lying excited states. The calculated transition frequencies are in excellent accord with the experimental values. The calculated oscillator strengths for the 2s → np transitions are in reasonable agreement with the extensive multiconfiguration calculations of Weiss and the available experimental results.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060203
