Open AccessStructure and analytic potential energy function of N2O isomer
Author(s) -
Dingming Wu,
Xinlu Cheng,
Xiangdong Yang,
Andy Xie,
Huijun Wang
Publication year - 2008
Publication title -
wuli xuebao
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.