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应用DFT/B3LYP方法,在6-31G水平上计算了HC2nH(n=1～13)的基态平衡几何构型和振动频率.在基态平衡构型下,通过TD-B3LYP/cc-PVTZ计算,确定了HC2nH(n=1～5)体系X1Σ+g11Σ+u电子跃迁的能量和对应的振子强度.根据计算结果并结合先前的价键研究导出了HC2nH聚炔烃体系X1Σ+g11Σ+u电子跃迁能与体系大小n有关的解析表达式.
The ground-state equilibrium geometries and vibrational frequencies of HC2nH (n = 1 ~ 13) were calculated at 6-31G level by DFT / B3LYP method.Under the ground-state equilibrium configuration, the TD-B3LYP / cc- PVTZ The energies and corresponding oscillator strengths of the electronic transitions of X1Σ + g11Σ + u in the system of HC2nH (n = 1 ~ 5) were calculated.According to the calculation results and the previous valence bond studies, the yield of X1Σ + g11Σ + u The electronic transition can be related to the size n of the system.