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基态N2O的势能函数研究
引用本文:黄多辉,王藩侯,朱正和.基态N2O的势能函数研究[J].化学学报,2007,65(10):994-997.
作者姓名:黄多辉  王藩侯  朱正和
作者单位:1. 宜宾学院计算物理重点实验室,宜宾,644007;宜宾学院物理与电子信息系,宜宾,644007
2. 宜宾学院计算物理重点实验室,宜宾,644007
3. 四川大学原子分子物理研究所,成都,610065
基金项目: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=0.11873 nm, RN—O=0.13012 nm, 键角∠NNO=133.94448°, 离解能De=10.3857 eV, 基态简正振动频率: 弯曲振动频率ν1=656.7488 cm-1, 对称伸缩振动频率ν2=998.1562 cm-1, 反对称伸缩振动频率ν3=1684.3093 cm-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.

关 键 词:密度泛函方法  光谱数据  势能函数
收稿时间:2006-7-22
修稿时间:2006-07-222006-11-20

Study of Potential Energy Function for Ground State N2O-
HUANG Duo-Hui,WANG Fan-Hou,ZHU Zheng-He.Study of Potential Energy Function for Ground State N2O-[J].Acta Chimica Sinica,2007,65(10):994-997.
Authors:HUANG Duo-Hui  WANG Fan-Hou  ZHU Zheng-He
Institution:1.Yibin University Key Laboratory of Computational Physics, Yibin University, Yibin 644007;2.Department of Physics and Electronic Information, Yibin University, Yibin 644007;3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
Abstract: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 (Cs) molecule is 2A' state. The equilibrium geometry, dissociation energy and harmonic frequency were calculated, and the results show that RN—N=0.11873 nm, RN—O=0.13012 nm, ∠NNO=133.94448°, and De=10.3857 eV, and the bending vibrational frequency ν1=656.7488 cm-1, symmetric stretch frequency ν2=998.1562 cm-1, asymmetric stretch frequency ν3=1684.3093 cm-1, respectively. Analytical potential energy function for N2O has been derived by using many-body expansion method, which was successfully used for describing the equilibrium geometry of N2O.
Keywords:density functional method  spectrum data  potential energy function
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