HF in clusters of molecular hydrogen: II. Quantum solvation by H-2 isotopomers, cluster rigidity, and comparison with CO-doped parahydrogen clusters

摘要

We present a comprehensive theoretical study of the quantum solvation of the HF molecule by small clusters of the H-2 isotopomers, p-H-2, HD, and o-D-2, with up to 13 hydrogen solvent molecules. This complements our earlier work on the HF-doped parahydrogen clusters [H. Jiang and Z. Bacic, J. Chem. Phys. 122, 244306 (2005)]. The ground-state properties of the clusters are calculated exactly using the diffusion Monte Carlo method. Detailed information is obtained regarding the size and isotopomer dependences of the energetics, vibrationally averaged structures, and their rigidity. The rigidity of these clusters is investigated further by analyzing the distributions of their principal moments of inertia from the diffusion Monte Carlo simulations. The clusters are found to be rather rigid, especially when compared with the pure parahydrogen clusters of the same size. Extensive comparison is made with the quantum Monte Carlo results for the CO-doped parahydrogen clusters and significant differences are observed in the size evolution of certain properties, notably the chemical potential.