Path-integral simulations of zero-point effects for implanted muons in benzene

We describe a simulation method which is capable of treating the quantum fluctuations of an implanted muon and the electronic structure of the system simultaneously. The partition function for the muon is evaluated using a discretized imaginary-time path-integral technique, using electronic energies and forces evaluated from a semi-empirical quantum chemical treatment of the electronic structure. An application to the cyclohexadienyl radical (C6H7) and its muonated analogue (C6H6Mu) is presented.