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应用密度泛函理论,在B3LYP/6-31G**和B3LYP/6-311G**水平上优化得到了线型簇合物PC2nP(n=1-10)的基态平衡几何构型,计算了它们的谐振动频率.在基态平衡构型下,利用含时密度泛函理论,计算得到了簇合物PC2nP(n=1-10)的垂直激发能和相应的振子强度,导出了激发能与体系大小n的解析关系式.
The density functional theory was used to optimize the ground-state equilibrium geometries of the linear cluster PC2nP (n = 1-10) at B3LYP / 6-31G ** and B3LYP / 6-311G ** levels. The harmonic vibration frequencies of PC2nP cluster (n = 1-10) were obtained by using the time-dependent density functional theory in the ground-state equilibrium configuration, and the excitation energy and the system Analysis of size n of the relationship.