Microscopic two-fluid theory of rotational constants of the OCS-H2 complex in 4He droplets
Abstract
We present a microscopic quantum analysis for rotational constants of the OCS-H2 complex in helium droplets using the local two-fluid theory in conjunction with path integral Monte Carlo simulations. Rotational constants are derived from effective moments of inertia calculated assuming that motion of the H2 molecule and the local non-superfluid helium density is rigidly coupled to the molecular rotation of OCS and employing path integral methods to sample the corresponding H2 and helium densities. The rigid coupling assumption for H2-OCS is calibrated by comparison with exact calculations of the free OCS-H2 complex. The presence of the H2 molecule is found to induce a small local non-superfluid helium density in the second solvation shell which makes a non-negligible contribution to the moment of inertia of the complex in helium. The resulting moments of inertia for the OCS-H2 complex embedded in a cluster of 63 helium atoms are found to be in good agreement with experimentally measured values in large helium droplets. Implications for analysis of rotational constants of larger complexes of OCS with multiple H2 molecules in helium are discussed.
Turn this paper into a full lesson
ArcXiv compiles a staged curriculum from this paper: 8-12 lessons across beginner → advanced, synthesised section guides, visuals, flashcards, a quiz, exercises, and on-demand deep dives per section. Grounded in the abstract, never invented.