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UDC 541.6:541.49 X-ray emission and photoelectron spectroscopy and quantum chemical calculations are applied to study the electronic structure of Н 2 Pc. A comparative analysis of the experimental and theoretical data of the energy spectrum and the partial composition of HOMO for phthalocyanine is performed. It is shown that the Н 2 Pc HOMO is mainly composed of carbon 2pπ AO -Сγδ. The best agreement between the experimental partial density distribution in HOMO and the theoretical one is observed for the calculation by the density functional method in the Z+1 approximation. The DFT-ZORA method with LB94 model functional and the QZ4P basis set enables a high-accuracy calculation of the energies of 1s levels of non-equivalent atoms in Н 2 Pc relative to each other.

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