物理化学学报 >> 1995, Vol. 11 >> Issue (09): 801-806.doi: 10.3866/PKU.WHXB19950908

研究论文 上一篇    下一篇

离子簇合物N+2Hen(n=1,2,3)的ab initio研究

唐思清,李慎敏,杨忠志   

  1. 吉林大学理论化学研究所和理论化学计算国家重点实验室,长春 130023
  • 收稿日期:1994-12-06 修回日期:1995-02-06 发布日期:1995-09-15
  • 通讯作者: 杨忠志

Ab initio Study of N+2Hen(n=1,2,3) Ionic Clusters

Tang Si-Qing,Li Shen-Min,Yang Zhong-Zhi   

  1. National Key Laboratory of Computational Theoretical Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023
  • Received:1994-12-06 Revised:1995-02-06 Published:1995-09-15
  • Contact: Yang Zhong-Zhi

摘要:

利用Gaussian 92量子化学从头算程序,选择UMP2/6-311G*方法,对N2+He,N2+He2和N2+He3等离子簇合物进行了几何优化,并通过频率分析确认了体系的稳定构型.在此基础上,采用UQCISD/6-311G**//UMP2/6-311G*方法,得到了各体系的离解能,用UHF/6-311G*方法,计算了N2+离子在n个氦原子(n=1,2,3)氛围中的转动势垒.由三个体系的转动势垒得知,N2+离子可以在n氦原子(n=1,2,3)中自由转动.利用UCIS/6-311G*方法计算了N2+He的B←X跃迁的电子激发能.这些计算可以阐明Maier等的实验结果.

关键词: 离子簇合物, 稳定构型, 转动势垒, 离解能

Abstract:

 Using Gaussian 92 ab initio computer program, at the UMP2 level with a 6-311G* basis set, the equilibrium geometries of the ionic clusters N+2He, N+2He2 and N2+He3 have been optimized and identified through the analysis of vibrational frequencies.Dissociation energies of the three ionic clusters have been calculated at the UQCISD/6-311G**/UMP2/6-311G* level, and rotation potential barriers of N2+ in these clusters have been estimated at the UHF/6-311G* level indicating that N2+ can freely rotate in the Helium atmosphere. In addition, the excitation energy of B←X of N2+He has been computed at the UCIS/6-311G* level. These results are in good agreement with the results obtained by Maier et al.

 

Key words: The ionic cluster;The equilibrium geometry;Rotation potential barrier;Dissociation energy