Be-CO体系的相互作用势和光谱预测

Potential Energy Surface and Spectra of Be-CO Complex

  • 摘要: 采用单双迭代(包括非迭代三重激发)耦合簇CCSD(T)理论方法和大基组,计算Be-CO体系的相互作用势,得到该体系势能面的解析表达.发现在Re=8.29a0θe=115.42°处存在的一个全局极小势阱,阱深-69.21 cm-1,势能面呈现较弱的各项异性.根据势能面,计算了体系的束缚态能级和其光谱常数.

     

    Abstract: Two-dimensional potential energy surface (PES) of Be-CO complex was calculated with single and double excitation coupled-cluster theory with noniterative treatment of triple excitationsCCSD(T), and in combination with large basis sets. The mixed basis sets, namely augmented correlation-consistent aug-cc-pVQZ for C and O atoms, aug-cc-pCVQZ for Be atom, and an additional (3s3p2d2f1g) set of midbond functions were used. A single global minimum with a depth of -69.21 cm-1 located at Re=8.29a0, θe=115.42° is found. And the PES exhibits weak anisotropy. Rovibrational energy level structure of Be-CO complex is investigated. Spectroscopic parameters of the complex are calculated.

     

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