物理化学学报 >> 2014, Vol. 30 >> Issue (10): 1837-1840.doi: 10.3866/PKU.WHXB201408191

理论与计算化学 上一篇    下一篇

簇合物(p-H2)N-HCCCN的结构和能量

袁婷, 孙雪莉, 朱华   

  1. 四川大学化学学院, 成都 610064
  • 收稿日期:2014-05-23 修回日期:2014-08-18 发布日期:2014-09-30
  • 通讯作者: 朱华 E-mail:zhuhua@scu.edu.cn
  • 基金资助:

    国家自然科学基金(21373139)资助项目

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

YUAN Ting, SUN Xue-Li, ZHU Hua   

  1. School of Chemistry, Sichuan University, Chengdu 610064, P. R. China
  • Received:2014-05-23 Revised:2014-08-18 Published:2014-09-30
  • Contact: ZHU Hua E-mail:zhuhua@scu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21373139).

摘要:

采用两体作用势模型和遗传算法对簇合物(p-H2N-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-H2N-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.

关键词: (p-H2)N-HCCCN, 极小能量结构, 能量, 化学势

Abstract:

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.

Key words: (p-H2)N-HCCCN, Minimum-energy structure, Energetics, Chemical potential

MSC2000: 

  • O641