Simulation of X-Ray Emission and Photoelectron Spectra of H2 Pc Using the Density Functional Method Full article
Conference |
XXI Всероссийская конференция «Рентгеновские и электронные спектры и химическая связь» 07-11 Oct 2013 , Новосибирск |
||||||||
---|---|---|---|---|---|---|---|---|---|
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
||||||||
Output data | Year: 2015, Volume: 56, Number: 3, Pages: 523-530 Pages count : 8 DOI: 10.1134/S0022476615030208 | ||||||||
Tags | density functional method, photoelectron spectroscopy, phthalocyanine, X-ray emission spectroscopy | ||||||||
Authors |
|
||||||||
Affiliations |
|
Abstract:
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.
Cite:
Semushkina G.I.
, Mazalov L.N.
, Lavrukhina S.A.
, Basova T.V.
, Gulyaev R.V.
Simulation of X-Ray Emission and Photoelectron Spectra of H2 Pc Using the Density Functional Method
Journal of Structural Chemistry. 2015. V.56. N3. P.523-530. DOI: 10.1134/S0022476615030208 WOS Scopus РИНЦ
Simulation of X-Ray Emission and Photoelectron Spectra of H2 Pc Using the Density Functional Method
Journal of Structural Chemistry. 2015. V.56. N3. P.523-530. DOI: 10.1134/S0022476615030208 WOS Scopus РИНЦ
Original:
Семушкина Г.И.
, Мазалов Л.Н.
, Лаврухина С.А.
, Басова Т.В.
, Гуляев Р.В.
Моделирование рентгеновских эмиссионных и фотоэлектронных спектров H2Pc с помощью метода функционала плотности
Журнал структурной химии. 2015. Т.56. №3. С.556-564. DOI: 10.15372/JSC20150320 RSCI РИНЦ
Моделирование рентгеновских эмиссионных и фотоэлектронных спектров H2Pc с помощью метода функционала плотности
Журнал структурной химии. 2015. Т.56. №3. С.556-564. DOI: 10.15372/JSC20150320 RSCI РИНЦ
Dates:
Submitted: | Jan 30, 2015 |
Published print: | Jun 1, 2015 |
Published online: | Jul 25, 2015 |
Identifiers:
Web of science | WOS:000358656000020 |
Scopus | 2-s2.0-84938348686 |
Elibrary | 23995210 |
Chemical Abstracts | 2015:1242490 |
Chemical Abstracts (print) | 163:367674 |
OpenAlex | W2468418199 |