Browsing by Author "BRAVOVASQUEZ, JP"

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    CALCULATED PARAMAGNETIC HYPERFINE-STRUCTURE OF THE C2-UPSILON ISOMERS OF AG-3
    (1994) BRAVOVASQUEZ, JP; ARRATIA-PEREZ, R
    Dirac spin-restricted molecular orbital (DSW-X alpha) calculations on the two C-2v isomers of the matrix-isolated Ag-3 clusters using the Hedin-Lundqvist-Vosko-MacDonald relativistic local density exchange-cor relation potential are reported. The resulting ground-state cluster dirac wave functions are used through a relativistic first-order perturbation algorithm to model the paramagnetic hyperfine interactions of these bent isomers. The calculated isotropic and anistropic spin populations, and paramagnetic hyperfine interactions of the acute and obtuse isomers are in reasonable agreement with empirical and resolved paramagnetic resonance data of the Ag-3 clusters isolated on the C6D6 and N-2 solid matrices, respectively.