✍ Scribed by Hua Zhu; Daiqian Xie
No coin nor oath required. For personal study only.
We present the minimum‐energy structures and energetics of clusters of the linear N~2~O molecule with small numbers of para‐hydrogen molecules with pairwise additive potentials. Interaction energies of (__p‐__H~2~)–N~2~O and (__p‐__H~2~)–(__p‐__H~2~) complexes were calculated by averaging the corresponding full‐dimensional potentials over the H~2~ angular coordinates. The averaged (__p‐__H~2~)–N~2~O potential has three minima corresponding to the T‐shaped and the linear (__p‐__H~2~)–ONN and (__p‐__H~2~)–NNO structures. Optimization of the minimum‐energy structures was performed using a Genetic Algorithm. It was found that __p‐__H~2~ molecules fill three solvation rings around the N~2~O axis, each of them containing up to five __p‐__H~2~ molecules, followed by accumulation of two __p‐__H~2~ molecules at the oxygen and nitrogen ends. The first solvation shell is completed at N = 17. The calculated chemical potential oscillates with cluster size up to the completed first solvation shell. These results are consistent with the available experimental measurements. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009
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