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Self consistent calculation of dynamic multipole polarizabilities and excited state wave functions of open shell ions: Li sequence
Author(s) -
Moitra R. K.,
Mukherjee P. K.
Publication year - 1972
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060203
Subject(s) - polarizability , excited state , multipole expansion , ion , atomic physics , open shell , wave function , shell (structure) , chemistry , sequence (biology) , physics , quantum mechanics , molecule , materials science , biochemistry , composite material
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 2 s → np transitions are in reasonable agreement with the extensive multiconfiguration calculations of Weiss and the available experimental results.