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.
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