Structure and analytic potential energy function of N2O isomer | Zendy

Donglan Wu | Zendy; Xinlu Cheng | Zendy; Yang Xiang-Dong | Zendy; Xie An-Dong | Zendy; Huijun Wang | Zendy

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Structure and analytic potential energy function of N2O isomer

Author(s) -

Donglan Wu,

Xinlu Cheng,

Yang Xiang-Dong,

Xie An-Dong,

Huijun Wang

Publication year - 2008

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.57.7581

Subject(s) - function (biology) , potential energy , ab initio , density functional theory , molecule , physics , harmonic potential , energy (signal processing) , atomic physics , statistical physics , computational chemistry , quantum mechanics , chemistry , evolutionary biology , biology

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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