N(2)O in small para-hydrogen clusters: Structures and energetics.
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.
Zhu
Hua
H
School of Chemistry, Sichuan University, Chengdu 610064, People's Republic of China. zhuhua@scu.edu.cn
Xie
Daiqian
D
D000465:Algorithms; D003198:Computer Simulation; D019281:Dimerization; D006859:Hydrogen / Q000737:chemistry*; D008968:Molecular Conformation; D009589:Nitrogen Oxides / Q000737:chemistry*; D011789:Quantum Theory
D009589:Nitrogen Oxides; D006859:Hydrogen