Path integral molecular dynamics simulations for muoniated and hydrogenated thioacetone radicals

Synopsis Theoretical 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-...

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Bibliographic Details
Published in:Journal of physics. Conference series 2020-01, Vol.1412 (22), p.222011
Main Authors: Okano, S, Oba, Y, Tachikawa, M
Format: Article
Language:English
Subjects:
Coupling (molecular)
Hydrogenation
Integrals
Molecular dynamics
Muon spin relaxation
Muon spin rotation
Physics
Radicals
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Summary:Synopsis Theoretical 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.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1412/22/222011