Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (09): 801-806.doi: 10.3866/PKU.WHXB19950908

• ARTICLE • Previous Articles     Next Articles

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

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