SIMULATION OF X-RAY EMISSION AND PHOTOELECTRON SPECTRA OF H2Pc USING THE DENSITY FUNCTIONAL METHOD
G. I. Semushkina1, L. N. Mazalov1,2,3, S. A. Lavrukhina1, T. V. Basova1, R. V. Gulyaev4
1Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
3Novosibirsk State Technical University, Novosibirsk, Russia
4Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: phthalocyanine, X-ray emission spectroscopy, photoelectron spectroscopy, density functional method
Abstract
X-ray emission and photoelectron spectroscopy and quantum chemical calculations are applied to study the electronic structure of Н<sub>2</sub>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<sub>2</sub>Pc HOMO is mainly composed of carbon 2<i>p</i><sub>p</sub>AO - Сgd. 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 1<i>s</i> levels of non-equivalent atoms in Н<sub>2</sub>Pc relative to each other.
DOI: http://dx.doi.org/10.1134/S0022476615030208
|
