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Simulation of X-ray emission and photoelectron spectra of H2Pc using the density functional method. / Semushkina, G. I.; Mazalov, L. N.; Lavrukhina, S. A. et al.

In: Journal of Structural Chemistry, Vol. 56, No. 3, 29.06.2015, p. 523-530.

Research output: Contribution to journal › Article › peer-review

Harvard

Semushkina, GI, Mazalov, LN, Lavrukhina, SA, Basova, TV & Gulyaev, RV 2015, 'Simulation of X-ray emission and photoelectron spectra of H2Pc using the density functional method', Journal of Structural Chemistry, vol. 56, no. 3, pp. 523-530. https://doi.org/10.1134/S0022476615030208

APA

Semushkina, G. I., Mazalov, L. N., Lavrukhina, S. A., Basova, T. V., & Gulyaev, R. V. (2015). Simulation of X-ray emission and photoelectron spectra of H2Pc using the density functional method. Journal of Structural Chemistry, 56(3), 523-530. https://doi.org/10.1134/S0022476615030208

Vancouver

Semushkina GI, Mazalov LN, Lavrukhina SA, Basova TV, Gulyaev RV. Simulation of X-ray emission and photoelectron spectra of H2Pc using the density functional method. Journal of Structural Chemistry. 2015 Jun 29;56(3):523-530. doi: 10.1134/S0022476615030208

Author

Semushkina, G. I. ; Mazalov, L. N. ; Lavrukhina, S. A. et al. / Simulation of X-ray emission and photoelectron spectra of H2Pc using the density functional method. In: Journal of Structural Chemistry. 2015 ; Vol. 56, No. 3. pp. 523-530.

BibTeX

@article{5aca18fc78c34560a849069a1f050271,
title = "Simulation of X-ray emission and photoelectron spectra of H2Pc using the density functional method",
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.",
keywords = "density functional method, photoelectron spectroscopy, phthalocyanine, X-ray emission spectroscopy",
author = "Semushkina, {G. I.} and Mazalov, {L. N.} and Lavrukhina, {S. A.} and Basova, {T. V.} and Gulyaev, {R. V.}",
year = "2015",
month = jun,
day = "29",
doi = "10.1134/S0022476615030208",
language = "English",
volume = "56",
pages = "523--530",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "3",

}

RIS

TY - JOUR

T1 - Simulation of X-ray emission and photoelectron spectra of H2Pc using the density functional method

AU - Semushkina, G. I.

AU - Mazalov, L. N.

AU - Lavrukhina, S. A.

AU - Basova, T. V.

AU - Gulyaev, R. V.

PY - 2015/6/29

Y1 - 2015/6/29

N2 - 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.

AB - 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.

KW - density functional method

KW - photoelectron spectroscopy

KW - phthalocyanine

KW - X-ray emission spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=84938348686&partnerID=8YFLogxK

U2 - 10.1134/S0022476615030208

DO - 10.1134/S0022476615030208

M3 - Article

AN - SCOPUS:84938348686

VL - 56

SP - 523

EP - 530

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 3

ER -

ID: 25436469