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dc.creatorZeng, Taoen_US
dc.creatorLi, Huien_US
dc.creatorRoy, Pierre-Nicholasen_US
dc.descriptionAuthor Institution: Department of Chemistry, University of Waterloo, Waterloo, ON, Canada, N2L 3G1; Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, People's Republic of China; Department of Chemistry, University of Waterloo, Waterloo, ON, Canada, N2L 3G1en_US
dc.description.abstractWe present the first simulation study of bosonic clusters doped with an asymmetric top molecule. A variation of the path-integral Monte Carlo method is developed to study a {\em para}-water ({\em p}H$_2$O) impurity in {\em para}-hydrogen ({\em p}H$_2$) clusters. The growth pattern of the doped clusters is similar in nature to that of the pure clusters. The {\em p}H$_2$O molecule appears to rotate freely in the cluster due to its large rotational constants and the lack of adiabatic following. The presence of {\em p}H$_2$O substantially quenches the superfluid response of {\em p}H$_2$ with respect to the space fixed frame. We also study the behaviour of a sulphur dioxide ($^{32}$S$^{16}$O$_2$) dopant in the {\em p}H$_2$ clusters. For such a heavy rotor, the adiabatic following of the {\em p}H$_2$ molecules is established and the superfluid renormalization of the rotational constants is observed. The rotational structure of the SO$_2$-{\em p}(H$_2$)$_N$ clusters' ro-vibrational spectra is predicted. The connection between the superfluid response respect to the external boundary rotation and the dopant rotation is discussed.en_US
dc.publisherOhio State Universityen_US

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