We report on a combined experimental and theoretical carbon and nitrogen K-edge near-edge x-ray absorption fine structure investigation on condensed metal-free phthalocyanine (H_2Pc).Based on the results from improved virtual orbital calculations,all resonances in the experimental high-resolution data can be assigned to various electronic transitions.The comparison between experiments and calculations further shows that a significant influence of the core hole,which affects both the transition energies and the cross sections,is present and must be considered in theoretical approaches.Moreover,additional fine structure is clearly resolved for the first N 1s -> pi* transition,which can be interpreted as vibronic coupling to the electronic core excitation.
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机译：我们报告了结合的实验和理论碳和氮K边缘近边缘X射线吸收精细结构的无金属冷凝的酞菁（H_2Pc）的综合研究。基于改进的虚拟轨道计算的结果，实验中的所有共振分辨率数据可以分配给各种电子跃迁。实验和计算结果之间的比较进一步表明，存在着显着影响岩心孔的影响，它会影响跃迁能量和横截面，并且在理论方法中必须予以考虑。 ，对于第一个N 1s-> pi *跃迁，可以清楚地分辨出附加的精细结构，这可以解释为与电子磁芯激发的振动耦合。
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