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采用密度泛函理论(DFT)的B3LYP方法,在6-31G*的水平上对C_8H_3自由基和C_8H_3~+可能的几何构型进行几何优化和振动频率的计算,采用含时密度泛函理论(TD-B3LYP)和6-31G*基组计算它们的垂直激发能。计算结果表明:C_8H_3和C_8H_3~+最稳定的构型都是具有C_(2v)对称的开链构型;而且,通过对C_8H_3自由基和C_8H_3~+键长的分析及C_8H_3的垂直电离能和绝热电离能的计算,得到中性分子比离子稳定;C_8H_3最稳定构型的垂直激发能为386.40nm,所对应的电子跃迁为X~2B_2→1~2A_1。
The geometrical optimization and vibrational frequencies of C_8H_3 and C_8H_3 ~ + geometries were calculated at 6-31G * level using the B3LYP method of density functional theory (DFT). The time-dependent density functional theory TD-B3LYP) and 6-31G * basis sets to calculate their vertical excitation energies. The calculated results show that the most stable configuration of C_8H_3 and C_8H_3 ~ + are both C_ (2v) symmetrical open chain configuration. Moreover, the analysis of C_8H_3 and C_8H_3 ~ + bond length and the vertical ionization energy of C_8H_3 For the calculation of adiabatic ionization energies, the neutral molecules are more stable than ions. The vertical excitation energy of the most stable configuration of C_8H_3 is 386.40 nm, and the corresponding electron transition is X ~ 2B_2 → 1 ~ 2A_1.