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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic Spectroscopy of [FePAH](+) Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6](+)
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Electronic Spectroscopy of [FePAH](+) Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6](+)

机译：星际漫射带区域中[FePAH]（+）配合物的电子光谱：[FeC6H6]（+）的多参考波函数研究

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摘要

The low-energy states and electronic spectrum in the near infrared-visible region of [FeC6H6](+) are studied by theoretical approaches. An exhaustive exploration of the potential energy surface of [FeC6H6](+) is performed using the density functional theory with proper functional and basis sets. The structures of the lowest energy states ((4)A(2) and (4)A(1)) are used to perform multireferential wave function calculations by means of Multi-State Complete Active Space with Perturbation at the Second Order method. Contrary to the density functional theory results ((4)A(1) ground-state), multireferential perturbative calculations show that the (4)A(2) state is the ground-state. The vertical electronic spectrum is computed and compared the astronomical Diffuse Interstellar Bands, a set of near infrared-visible bands detected on the extinction curve of our galaxy. Many transitions are found in this domain, corresponding to d -> d, d -> 4s or d -> pi* excitations, but few are allowed and if they are, their oscillation strengths are small. Given the position of the bands and their weak intensities, the contribution of the [FeC6H6](+) complexes to the Diffuse Interstellar Bands is questionable. This work however lays the foundation for the studies of polycyclic aromatic hydrocarbons complexed to Fe cations that are more likely to possess intense d -> pi* and pi -> pi* transitions in the Diffuse Interstellar Bands domain. PAR ligands indeed possess a larger number of pi and pi* orbitals, respectively, higher and lower in energy than those of C6H6, which are expected to lead to lower energy d -> pi* and pi -> pi* transitions ih [FePAH](+) than in [FeC6H6](+) complexes.
机译：通过理论方法研究了[FeC6H6]（+）在近红外可见区域的低能态和电子光谱。使用具有适当功能和基本集的密度泛函理论，对[FeC6H6]（+）的势能面进行了详尽的研究。最低能级状态（（4）A（2）和（4）A（1））的结构用于通过具有二阶扰动的多状态完整有源空间来执行多参考波函数计算。与密度泛函理论的结果（（4）A（1）基态）相反，多指扰动计算表明，（4）A（2）态是基态。计算垂直电子光谱并比较天文漫射星际带，这是在我们银河系的消光曲线上检测到的一组近红外可见带。在该域中发现许多跃迁，对应于d-> d，d-> 4s或d-> pi *激发，但允许的跃迁很少，如果允许，其振荡强度也很小。考虑到频带的位置及其强度弱，[FeC6H6]（+）络合物对弥漫星际频带的贡献值得怀疑。然而，这项工作为研究与Fe阳离子络合的多环芳烃奠定了基础，这些化合物更可能在星际散射带域中具有强烈的d-> pi *和pi-> pi *过渡。 PAR配体确实确实拥有大量的pi和pi *轨道，其能量比C6H6的能量更高和更低，这有望导致ih [FePAH]上的d-> pi *和pi-> pi *跃迁更低的能量。 （+）比[FeC6H6]（+）络合物中的高。

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