ISSN:
1432-2234
Keywords:
Density-functional theory
;
Dynamic polarizability
;
Noble gas atoms
;
Variation-perturbation method
;
Direct density calculation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Using a very simple trial function and unperturbed electron densities calculated by a new procedure, the frequency-dependent dipole polarizability α (ω) of Ne, Ar, Kr and Xe has been calculated in the range 0 ≤ ω ≤ 0.45 a.u., by a Karplus-Kolker-type variation-perturbation method. Results progressively worsen for larger systems so that, for Xe, α(0) is only 75% of the experimental value. Probable reasons for this are discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548835
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