This work reports on the first measurements of the lowest-lying singlet states as studied by photon spectroscopy for -fluorotoluene, 4-CHF. Here we present the high-resolution vacuum ultraviolet photoabsorption spectrum in the 4.3–10.8 eV energy-range, with assignments supported by calculations (vertical excitation energies and oscillator strengths) at two different levels of theory, equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) and time-dependent density functional theory (TD-DFT). The electronic state spectroscopy of 4-CHF reveals the main character of the transitions to be valence, mixed valence-Rydberg and Rydberg, with the associated vibronic series. The absolute cross-section measurements were obtained and used to estimate the photolysis lifetime of 4-fluorotoluene from the sea level up to limit of the stratopause (50 km) in the Earth's atmosphere.

中文翻译：

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4-氟甲苯在 4.3–10.8 eV 光吸收能区的价态和里德伯激发


这项工作报告了通过光子光谱研究 4-CHF 的最低单线态的首次测量结果。在这里，我们展示了 4.3–10.8 eV 能量范围内的高分辨率真空紫外光吸收光谱，并通过两个不同理论水平（运动方程耦合团簇单晶）的计算（垂直激发能和振荡器强度）支持分配和双打 (EOM-CCSD) 和时间相关密度泛函理论 (TD-DFT)。 4-CHF的电子态光谱揭示了跃迁的主要特征是化合价、混合价-里德伯和里德伯，以及相关的电子级数。获得了绝对横截面测量值，并用于估计 4-氟甲苯从海平面到地球大气平流层顶极限（50 公里）的光解寿命。