Theoretical Analysis of Muoniated Acetone Radical by using Path Integral Molecular Dynamics Simulation

Abstract

The on-the-fly ab initio density functional path integral molecular dynamics (PIMD) simulations, which can take account of both nuclear quantum and thermal effects, were performed, to quantitatively evaluate the structures of muoniated and hydrogenated acetone radicals, as well as some properties such as hyperfine coupling constant (HFCC). We found that the HFCC values are highly correlated with the molecular structure; especially, the large nuclear quantum effect of Mu extends the stretching motion of Mu-O bond and makes the expectation value of HFCC large.