Magnetic properties of atomic boron in rare gas matrices: An electron paramagnetic resonance study with ab initio and diatomics-in-molecules molecular dynamics analysis

The anisotropic boron atom electron paramagnetic resonance spectra measured in rare gas matrices (Ar, Kr, Xe) are interpreted with the aid of highly c orrelated ab initio calculations including spin-orbit coupling and diatomic s-in-molecules (DIM) molecular dynamics simulations. The heavy-element and crystal field effects are inspected as they contribute to the electron g-sh ift. The DIM-simulated p-orbital splittings and lattice perturbed hyperfine coupling values provide a good starting point for spectral fitting and sho w the correctness of the guidelines given by purely synthetic generation of the spectra. The present combination of experiment and theory resulted in improved accuracy of the parameters measured in Ar matrix, new values are e xtracted for Kr matrix, and tentative assignment is also provided for the X e matrix case. (C) 2001 American Institute of Physics.