NDLI: Simulation of X-ray emission and photoelectron spectra of H$_{2}$Pc using the density functional method

Content Provider	SpringerLink
Author	Semushkina, G. I. Mazalov, L. N. Lavrukhina, S. A. Basova, T. V. Gulyaev, R. V.
Copyright Year	2015
Abstract	X-ray emission and photoelectron spectroscopy and quantum chemical calculations are applied to study the electronic structure of H$_{2}$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 H$_{2}$Pc 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 H$_{2}$Pc relative to each other.
Starting Page	523
Ending Page	530
Page Count	8
File Format	PDF
ISSN	00224766
Journal	Journal of Structural Chemistry
Volume Number	56
Issue Number	3
e-ISSN	15738779
Language	English
Publisher	Pleiades Publishing
Publisher Date	2015-07-25
Publisher Place	Moscow
Access Restriction	Subscribed
Subject Keyword	phthalocyanine X-ray emission spectroscopy photoelectron spectroscopy density functional method Inorganic Chemistry Physical Chemistry Atomic, Molecular, Optical and Plasma Physics Atomic/Molecular Structure and Spectra Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Inorganic Chemistry Physical and Theoretical Chemistry

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