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中国物理学会期刊

CH, NH和OH自由基基态与低激发态分子结构与势能函数

CSTR: 32037.14.aps.55.102

Structure and potential energy function of CH, NH and OH free radical ground and low-lying states

CSTR: 32037.14.aps.55.102
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  • 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a4Σ-和6Σ-的绝热

     

    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.

     

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