Abstract
SynopsisTheoretical understanding of hyperfine coupling constant (HFCC) is important to analyze muon spin rotation/relaxation/resonance (μSR) spectrum. We performed ab initio path integral molecular dynamics simula-tions to predict and analyze the reduced HFCCs of muoniated thioacetone radical (Mu-TACE) and hydrogenated thioacetone radical (H-TACE). Our predicted HFCC value of Mu in Mu-TACE was larger than that of H in H-TACE, because of the larger nuclear quantum effect of positive muon.
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