【摘要】 用 ab initio分子轨道方法 (RHF,U HF)和密度泛函 (DFT)方法研究了团簇 Co2 S+ ,Co3 S+ 2的各种可能的几何构型和电子结构 ,并计算了相应的较稳定构型的振动光谱 ,发现 Co2 S+ 和Co3 S+ 2 团簇最稳定结构均具有 Cs对称性 .对团簇的成键作用机理进行了理论分析更多还原

【Abstract】 The possible geometrical structures of Co 2S +, Co 3S + 2 clusters were optimized using the methods of ab initio Molecular Orbital Unrestricted or Restricted Hartree Fock (UHF, RHF) and Density Function Theory (DFT). The corresponding most stable geometrical structure for Co 2S + and Co 3S + 2 are found to be C s symmetry respectively. The electronic structures and vibrational spectrum of the most stable geometrical structures of Co 2S +, Co 3S + 2 are analyzed by the same method. As the result, the calculation can be used for explaining the mechanism of bond forming for the Cobalt Sulfur cluster.更多还原