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We present a microscopic quantum analysis for rotational constants of theOCS-H$_2$ complex in helium droplets using the local two-fluid theory inconjunction with path integral Monte Carlo simulations. Rotational constantsare derived from effective moments of inertia calculated assuming that motionof the H$_2$ molecule and the local non-superfluid helium density is rigidlycoupled to the molecular rotation of OCS and employing path integral methods tosample the corresponding H$_2$ and helium densities. The rigid couplingassumption for H$_2$-OCS is calibrated by comparison with exact calculations ofthe free OCS-H$_2$ complex. The presence of the H$_2$ molecule is found toinduce a small local non-superfluid helium density in the second solvationshell which makes a non-negligible contribution to the moment of inertia of thecomplex in helium. The resulting moments of inertia for the OCS-H$_2$ complexembedded in a cluster of 63 helium atoms are found to be in good agreement withexperimentally measured values in large helium droplets. Implications foranalysis of rotational constants of larger complexes of OCS with multiple H$_2$molecules in helium are discussed.Comment: 11 pages, 5 figures, accepted for publication in J. Chem. Phy

Microscopic two-fluid theory of rotational constants of the OCS–H2 complex in He4 droplets