Path integral molecular dynamics simulations for muoniated and hydrogenated thioacetone radicals

被引：0

作者：

Okano, S. ^{[1
]}

Oba, Y. ^{[1
]}

Tachikawa, M. ^{[1
,2
]}

机构：

[1] Yokohama City Univ, Grad Sch Nanobiosci, Yokohama, Kanagawa 2360027, Japan

[2] Yokohama City Univ, Sch Data Sci, Yokohama, Kanagawa 2360027, Japan

来源：

31ST INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC XXXI) | 2020年 / 1412卷

关键词：

D O I：

10.1088/1742-6596/1412/22/222011

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Theoretical understanding of hyperfine coupling constant (HFCC) is important to analyze muon spin rotation/relaxation/resonance (mu SR) spectrum. We performed ab initio path integral molecular dynamics simulations 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.

引用

页数：1

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