CH,NH和OH自由基基态与低激发态分子结构与势能函数

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

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-Sorbiefunction来表达.CH自由基分子低激发态a4Σ-和6Σ-的绝热激发能分别为0·705和7·669eV,NH自由基分子低激发态a1Δ和5Σ-的绝热激发能分别为1·895和3·492eV,OH自由基分子低激发态a4Σ-和6Σ-的绝热激发能分别为4·535和14·041eV.

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 X^2Ⅱ for CH,X^3∑^- for NH and X^2Ⅱ for OH radicals, and the adiabatic excitation energies of α^4∑^- and ^6∑^- for CH, α^1△ and ^5∑^- for NH, α^4∑^- and ^6∑^- for OH are 0.705, 7.669, 1.895, 3.492, 4.535 and 14.041eV, respectively.