Hyperfine coupling constants for [formula omitted], BO, AlO and GaO in rare gas matrices, using the polarizable continuum model

Abstract

Rare gas matrix effects on hyperfine coupling constants of N 2 + , 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 A iso ( 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). A iso(M) of BO, AlO and GaO (MO) increases with ε, but A dip(M) and A dip(O) decrease, indicating that the s-spin density on M increases at the expense of p-spin densities on M and O.