Simulation of X-ray emission and photoelectron spectra of H2Pc using the density functional method

G. I. Semushkina, L. N. Mazalov, S. A. Lavrukhina, T. V. Basova, R. V. Gulyaev

Результат исследования: Научные публикации в периодических изданияхстатьярецензирование

2 Цитирования (Scopus)


X-ray emission and photoelectron spectroscopy and quantum chemical calculations are applied to study the electronic structure of H2Pc. 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 H2Pc HOMO is mainly composed of carbon 2pπ AO - Cγδ. 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 H2Pc relative to each other.

Язык оригиналаанглийский
Страницы (с-по)523-530
Число страниц8
ЖурналJournal of Structural Chemistry
Номер выпуска3
СостояниеОпубликовано - 29 июн 2015


Подробные сведения о темах исследования «Simulation of X-ray emission and photoelectron spectra of H<sub>2</sub>Pc using the density functional method». Вместе они формируют уникальный семантический отпечаток (fingerprint).