Calculated paramagnetic hyperfine structure of the C2v, isomers of Ag3

Dirac spin-restricted molecular orbital (DSW-Xα) calculations on the two C_2v, isomers of the matrix-isolated Ag₃ clusters using the Hedin-Lundqvist-Vosko-MacDonald relativistic local density exchange-correlation 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 Ag₃ clusters isolated on the C₆D₆ and N₂ solid matrices, respectively.