Abstract
It is investigated that the minimum-energy structures and energetics of clusters of the larger linear HCCCN molecule with small numbers of para-hydrogen molecules with pairwise additive potentials. We performed the optimization of the minimum-energy structures using a genetic algorithm. It was found that p-H2 molecules filled three solvation rings around the HCCCN axis, each of which contained up to six p-H2 molecules, followed by accumulation of two p-H2 molecules around the hydrogen and nitrogen ends of the HCCCN molecule. The first solvation shell was completed with number of p-H2 molecules (N)=20. The chemical potential was calculated, and the N dependence of the chemical potential μ(N) showed oscillatory behavior.
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