1 research outputs found
Accurate calculation of the interaction of a barium monofluoride molecule with an argon atom: A step towards using matrix isolation of BaF for determining the electron electric dipole moment
Calculations of the BaF-Ar triatomic system are performed with a relativistic
Hamiltonian and coupled cluster theory at the CCSD(T) level for 1386 positions
of the Ar atom relative to the BaF molecule. Calculations are repeated with
increasing basis sets (double-, triple-, quadruple- and quintuple-zeta), and
these are extrapolated to estimate the complete-basis-set limit. The resulting
energies provide a potential energy for the interaction of an Ar atom with a
BaF molecule. A fit is presented that parametrizes this potential. This work is
needed for an understanding of the position, modes of motion and energy shifts
of BaF isolated in an Ar matrix. This understanding will guide the EDM
collaboration in its pursuit of a precision measurement of the electron
electric dipole moment using BaF isolated in a cryogenic Ar matrix