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物理学报 2006
Structure and potential energy function of CH, NH and OH free radical ground and low-lying states
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Abstract:
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
