物理学报. 2008, 57(12): 7581-7585.
doi: 10.7498/aps.57.7581.
N2O异构体结构与解析势能函数
- 收稿日期: 2008-04-20
- 修回日期: 2008-08-08
- 刊出日期: 2008-06-05
English Abstract
Structure and analytic potential energy function of N2O isomer
- Received Date:
20 April 2008
- Accepted Date:
08 August 2008
- Published Online:
05 June 2008
Abstract: The equilibrium geometry of N2O, NO and N2 molecules have been calculated on the computational levels of density functional theory. The Murrell-Sorbie analytic potential energy function of NO and N2 molecules have been derived through the least-square fitting to ab initio data. Similarly, the harmonic frequency has been calculated and the analytic potential energy function of linear molecule N2O isomer is derived by many-body expansion theory for the first time.
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