Abstract
Abstract We build ab initio three-body potential energy surfaces for clusters of the type CO–( p H 2 ) n . The configuration space of the trimers (H 2 ) 3 and CO–(H 2 ) 2 is sampled with coupled-cluster calculations and the three-body contributions to the nine-dimensional potential energy surface in the van der Waals well are fitted with a neural-network based method of Manzhos and Carrington [26] using dimensionality reduction. The resulting three-body corrections can be used with high-quality pairwise-additive potentials for (H 2 ) 2 and CO–H 2 available in the literature to build a potential energy surface for CO molecules trapped in solid para -hydrogen.
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