Path integral molecular dynamics simulations for muoniated and hydrogenated thioacetone radicals | Zendy

S. Okano | Zendy; Yuki Oba | Zendy; Masanori Tachikawa | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Path 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.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research