臭氧中的芯激发定位于两个等效化学键之一-通过电子振动耦合的分子排列
Core excitation in Ozone localized to one of two symmetry-equivalent chemical bonds - molecular alignment through vibronic coupling
摘要：
从O $_3$中的末端氧O $_T$的核心激发被示出为从局部核心轨道到局部价轨道的激发。价轨道被定域到两个等价化学键中的一个。我们的实验表明，这是观察到的俄歇多普勒效应时，O $_3$核心激发高度离解O $_{T}$ 1 s $^{-1}$ 7 a $_1^1$状态。从原子氧碎片发射的俄歇电子携带关于激发时刻相对于电磁场矢量的分子取向的信息。的数据与分析功能的电子峰轮廓给出明确的证据，优选的分子取向激发只取决于一个键的取向，而不是总的分子取向。价轨道“7a $_1$“的局域化是由价轨道“5 b $_2$“通过反对称伸缩模与b $_2$ -对称性的电子振动耦合的混合引起的。据我们所知，这是第一次讨论的本地化的核心激发O $_3$。这一结果解释了在吸附物和大分子中广泛使用的定域芯激发假设的成功。
英文摘要：
Core excitation from terminal oxygen O$_T$ in O$_3$ is shown to be an excitation from a localized core orbital to a localized valence orbital. The valence orbital is localized to one of the two equivalent chemical bonds. We experimentally demonstrate this with the Auger Doppler effect which is observable when O$_3$ is core-excited to the highly dissociative O$_{T}$1s$^{-1}$7a$_1^1$ state. Auger electrons emitted from the atomic oxygen fragment carry information about the molecular orientation relative to the electromagnetic field vector at the moment of excitation. The data together with analytical functions for the electron-peak profiles give clear evidence that the preferred molecular orientation for excitation only depends on the orientation of one bond, not on the total molecular orientation. The localization of the valence orbital "7a$_1$" is caused by mixing of the valence orbital "5b$_2$" through vibronic coupling of anti-symmetric stretching mode with b$_2$-symmetry. To the best of our knowledge, it is the first discussion of the localization of a core excitation of O$_3$. This result explains the success of the widely used assumption of localized core excitation in adsorbates and large molecules.
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