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A density‐functional method for calculating atomic polarizabilities: Application to negative ions
Author(s) -
Harbola Manoj K.
Publication year - 1994
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.560510404
Subject(s) - atomic orbital , ion , perturbation theory (quantum mechanics) , polarizability , perturbation (astronomy) , density functional theory , ground state , hartree–fock method , chemistry , atomic physics , quantum mechanics , computational chemistry , physics , molecule , electron
We recently proposed a variational method for determining static polarizabilities that uses the ground‐state density, rather than the orbitals, of the system for calculations. Thus, the method is different from, and numerically easier than, the perturbation theory approach in which changes in each of the single‐particle orbitals have to be obtained self‐consistently. For neutral atoms and cations, it leads to results that are comparable to the results obtained by the perturbation theory. In this article, we apply this method, employing Hartree–Fock densities, to obtain polarizabilities for negative ions and show that for negative ions also the results are quite accurate. Thus, the method may prove useful in making quick and accurate estimates of the polarizabilities of more complex systems where orbital based self‐consistent calculations become quite complicated. © 1994 John Wiley & Sons, Inc.