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Citation: Tang Si-Qing, Li Shen-Min, Yang Zhong-Zhi. Ab initio Study of N⁺₂He_n(n=1,2,3) Ionic Clusters[J]. Acta Physico-Chimica Sinica, ;1995, 11(09): 801-806. doi: 10.3866/PKU.WHXB19950908 shu

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

1.
National Key Laboratory of Computational Theoretical Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023

Received Date: 6 December 1994
Available Online: 15 September 1995

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 od agreement with the results obtained by Maier et al.
- The ionic cluster;The equilibrium geometry;Rotation potential barrier;Dissociation energy
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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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Ab initio Study of N+2Hen(n=1,2,3) Ionic Clusters

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