Simulating Asymmetric Top Impurities in Superfluid Clusters: A para-Water Dopant in para-Hydrogen.
We present the first simulation study of bosonic clusters doped with an asymmetric top molecule. The path-integral Monte Carlo method with the latest methodological advance in treating rigid-body rotation [Noya, E. G.; Vega, C.; McBride, C. J. Chem. Phys.2011, 134, 054117] is employed to study a para-water impurity in para-hydrogen clusters with up to 20 para-hydrogen molecules. The growth pattern of the doped clusters is similar in nature to that of pure clusters. The para-water molecule appears to rotate freely in the cluster. The presence of para-water substantially quenches the superfluid response of para-hydrogen with respect to the space-fixed frame.
†Department of Chemistry, University of Waterloo, Waterloo, ON N2L 3G1, Canada.
Tao
T
Zeng
‡Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, People's Republic of China.
Hui
H
Li
†Department of Chemistry, University of Waterloo, Waterloo, ON N2L 3G1, Canada.
Pierre-Nicholas
PN
Roy
path integral Monte Carlo; quantum clusters; quantum dynamics; superfluid clusters; water hydrogen interaction