基态N_2O^-的势能函数研究  

Study of Potential Energy Function for Ground State N_2O^-

作　　者：黄多辉[1] 王藩侯[1] 朱正和[2] 

机构地区：[1]宜宾学院计算物理重点实验室 [2]四川大学原子分子物理研究所,成都610065

出　　处：《化学学报》2007年第10期994-997,共4页Acta Chimica Sinica

基　　金：四川省青年科技基金(No.03ZQ026-061)资助项目.

摘　　要：以6-311++G(3df,3pd)为基函数,采用密度泛函理论的B3LYP方法对N2O-分子体系的结构进行了优化计算.结果表明N2O-分子最稳态为Cs构型,电子组态为2A',平衡核间距RN—N=0.11873nm,RN—O=0.13012nm,键角∠NNO=133.94448°,离解能De=10.3857eV,基态简正振动频率:弯曲振动频率ν1=656.7488cm-1,对称伸缩振动频率ν2=998.1562cm-1,反对称伸缩振动频率ν3=1684.3093cm-1.并用多体展式理论方法推导出了基态N2O-分子的分析势能函数,其等值势能图准确地再现了N2O-分子的结构特征和离解能.Density functional methods （B3LYP） with 6-311＋＋G（3df, 3pd） basis has been used to optimize the possible structure of N2O^- molecule. The results show that the ground state of N2O^- （C8） molecule is ^2A＇ state. The equilibrium geometry, dissociation energy and harmonic frequency were calculated, and the results show that RN--N=0.11873 rim, RN-O=0.13012 nm, ∠NNO： 133.94448°, and De= 10.3857 eV, and the bending vibrational frequency v1=656.7488 cm^-l, symmetric stretch frequency v2=998.1562 cm^-1 , asymmetric stretch frequency v3 = 1684.3093 cm^-l, respectively. Analytical potential energy function for N2O^- has been derived by using many-body expansion method, which was successfully used for de- scribing the equilibrium geometry of N2O^- .

关 键 词：密度泛函方法 光谱数据 势能函数 

分 类 号：O641.1[理学—物理化学]