Calculation of the local environment of a barium monofluoride molecule in an argon matrix: a step towards using matrix-isolated BaF for determining the electron electric dipole moment

The local environment of a barium monofluoride (BaF) molecule embedded in an argon matrix is calculated. A substitution BaF for four Ar atoms found to be strongly favoured compared substitutions other numbers atoms. equilibrium positions the and its nearby neighbours are by minimizing total energy. potential barrier that prevents migration within solid rotation At cryogenic temperatures used EDM$^3$ collaboration, these barriers sufficiently large fix position orientation molecule. Knowledge matrix-isolated molecules essential which using them precision measurement electron electric dipole moment.