【摘要】 应用含时密度泛函理论研究了SiN团簇低能激发态的性质.将计算结果与前人已有的计算结果进行了比较,此外还根据计算得到的低能激发能对SiN-阴离子的光电子能谱进行了理论指认.研究表明,SiN-阴离子的基态为1Σ态,而光电子能谱上的X峰和A峰分别对应于1Σ→2Σ和1Σ→2Π的跃迁.研究结果还表明,用含时密度泛函的方法来处理激发态的问题是成功的.更多还原

【Abstract】 The low-lying excited states of the SiN cluster are studied using the time-dependent (TD) density functional theory (DFT). The calculated results compared well with the available theoretical ones and are used to assign the features of this cluster in photoelectron spectrum. The results indicate that the ground state of negative SiN is 1Σ,and the X and the A signals in photoelectron spectroscopy correspond to 1Σ→ 2Σ and 1Σ→ 2Π,respectively. It shows that TDDFT,by and large,can be used to get good results for the excited states of the SiN cluster.更多还原