The nuclear quantum effects (NQEs) induce pronounced displacements of light nuclei (e.g., hydrogen and positive muons) from their equilibrium positions, profoundly altering material properties. Conventional treatments of zero-point motion often fail to accurately predict experimental observables, particularly for ultralight particles like the positive muon. In this work, we employ a combination of ab initio methods to explicitly simulate the nuclear spatial distributions in muoniated benzene (${\mathrm{C}}_6{\mathrm{H}}_6\mathrm{Mu}$). Our simulations reveal pronounced anharmonic effect and strong temperature dependence in nuclear distributions. Moreover, the hyperfine couplings for muons and protons obtained from path integral molecular dynamics (PIMD) simulations show quantitative agreement with muon spin resonance ($\mu \mathrm{SR}$) experiments. These results demonstrate that PIMD offers a reliable framework for capturing NQEs and provides unique insights into the behavior of light nuclei in $\mu \mathrm{SR}$ spectroscopy.

Close

PrevNext

View figure in article

• Exotic atoms & molecules
• Ab initio molecular dynamics
• Density functional calculations
• Muon spin relaxation & rotation