簇合物(p-H2)N-HCCCN的结构和能量

采用两体作用势模型和遗传算法对簇合物（p-H₂）_N-HCCCN的极小能量结构和能量进行了理论研究.结果表明,20 个para-H₂分子形成HCCCN周围的第一个溶剂层,第一个溶剂层包含三个溶剂环,每个溶剂环都有6 个para-H₂分子,第19和20个para-H₂分子分别聚集在HCCCN分子的N、H原子末端. 进一步计算了（p-H₂）_N-HCCCN的化学势,发现化学势随para-H₂分子个数的增加呈震荡变化.

Structures and Energetics of (p-H2)N-HCCCN Clusters

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.