Hyperfine coupling constants for N2+, BO, AlO and GaO in rare gas matrices, using the polarizable continuum model

Rare gas matrix effects on hyperfine coupling constants of N2+, BO, AlO and GaO were investigated by performing density functional calculations with 6-311 + G(3df) basis sets, using the polarizable continuum model with dielectric constants ε from 1 to 2. Known experimental values of Aiso (27Al) for AlO correspond to ε values of about 1.1 in Ne (766 MHz), 1.75 in Ar (899 MHz), and 1.85 in Kr matrices (920 MHz). Aiso(M) of BO, AlO and GaO (MO) increases with ε, but Adip(M) and Adip(O) decrease, indicating that the s-spin density on M increases at the expense of p-spin densities on M and O.