N2O in small para‐hydrogen clusters: Structures and energetics |
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| Authors: | Hua Zhu Daiqian Xie |
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| Institution: | 1. School of Chemistry, Sichuan University, Chengdu 610064, People's Republic of China;2. State Key Laboratory of Biotherapy, Sichuan University, Chengdu 610064, People's Republic of China;3. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, People's Republic of China;4. Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore |
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| Abstract: | We present the minimum‐energy structures and energetics of clusters of the linear N2O molecule with small numbers of para‐hydrogen molecules with pairwise additive potentials. Interaction energies of (p‐H2)–N2O and (p‐H2)–(p‐H2) complexes were calculated by averaging the corresponding full‐dimensional potentials over the H2 angular coordinates. The averaged (p‐H2)–N2O potential has three minima corresponding to the T‐shaped and the linear (p‐H2)–ONN and (p‐H2)–NNO structures. Optimization of the minimum‐energy structures was performed using a Genetic Algorithm. It was found that p‐H2 molecules fill three solvation rings around the N2O axis, each of them containing up to five p‐H2 molecules, followed by accumulation of two p‐H2 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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| Keywords: | (p‐H2)N– N2O minimum‐energy structure interaction energy chemical potential |
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