Acta Phys. -Chim. Sin. ›› 2014, Vol. 30 ›› Issue (10): 1837-1840.doi: 10.3866/PKU.WHXB201408191

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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).

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