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CH,NH和OH自由基基态与低激发态分子结构与势能函数
引用本文:李权,朱正和.CH,NH和OH自由基基态与低激发态分子结构与势能函数[J].物理学报,2006,55(1):102-106.
作者姓名:李权  朱正和
作者单位:(1)四川大学原子分子物理研究所,成都 610065; (2)四川师范大学化学与材料科学学院,成都 610066
摘    要:用电子相关耦合簇方法CCSD(T)和aug-cc-pVTZ基函数计算研究了CH, NH和OH自由基分子基态与低激发态的结构与势能函数,导出了分子的光谱数据.结果表明,CH, NH和OH自由基分子基态分别为X2Π,X3Σ和X2Π,基态与低激发态的势能函数均可用Murrell-Sorbie function来表达.CH自由基分子低激发态a4Σ6Σ的绝热 关键词: 电子相关耦合方法 势能函数 结构 自由基

关 键 词:电子相关耦合方法  势能函数  结构  自由基
文章编号:1000-3290/2006/55(01)/0102-05
收稿时间:10 22 2004 12:00AM
修稿时间:2004-10-222005-05-16

Structure and potential energy function of CH, NH and OH free radical ground and low-lying states
Li Quan,Zhu Zheng-He.Structure and potential energy function of CH, NH and OH free radical ground and low-lying states[J].Acta Physica Sinica,2006,55(1):102-106.
Authors:Li Quan  Zhu Zheng-He
Institution:1 College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China; 2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract:Structure and properties of the ground states and low-lying excited electronic states of CH, NH and OH radicals are reported in this paper using CCSD(T) method and aug-cc-pVTZ basis set.Their analytic potential energy functions are in good agreement with the Murrell-Sorbie function, and the ground states are X2Π for CH, X3Σ- for NH and X2Π for OH radicals, and the adiabatic excitation energies of a4Σ- and 6Σ- for CH, a1Δ and 5Σ- for NH, a4Σ- and 6Σ- for OH are 0.705, 7.669, 1.895, 3.492, 4.535 and 14.041eV, respectively.
Keywords:CCSD(T)  potential energy function  electronic state structure  free radicals
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