Citation: YUAN Ting, SUN Xue-Li, ZHU Hua. Structures and Energetics of (p-H₂)_N-HCCCN Clusters[J]. Acta Physico-Chimica Sinica, ;2014, 30(10): 1837-1840. doi: 10.3866/PKU.WHXB201408191 shu

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

1.
School of Chemistry, Sichuan University, Chengdu 610064, P. R. China

Received Date: 23 May 2014
Available Online: 19 August 2014
Fund Project:

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 al rithm. 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.
- (p-H₂)_N-HCCCN,
- Minimum-energy structure,
- Energetics,
- Chemical potential
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沈阳化工大学材料科学与工程学院沈阳 110142

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通讯作者: 陈斌, bchen63@163.com

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