Open AccessPath integral molecular dynamics simulations for muoniated and hydrogenated thioacetone radicals
Author(s) -
S. Okano,
Yuki Oba,
Masanori Tachikawa
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1412/22/222011
Subject(s) - hyperfine coupling , radical , hyperfine structure , muon spin spectroscopy , molecular dynamics , dynamics (music) , path integral formulation , relaxation (psychology) , physics , muonium , ab initio , muon , nuclear magnetic resonance , atomic physics , computational chemistry , chemistry , quantum , nuclear physics , quantum mechanics , medicine , organic chemistry , acoustics
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.