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The editorial board of the "MSTU Vestnik" journal supports the «Open Access» policy which enables users to have free and unlimited access to scientific articles (to read, download, copy, distribute) in case the author is indicated when further quoted.

The academic periodical "Vestnik of MSTU" is available under the license Creative Commons «Attribution» (Attribution) 3.0 Unported (CC BY 3.0).

Bedrina M.E., Egorov N.V., Kuranov D.Yu.

Research of structure and vibration spectra of zinc phthalocyaninates and zinc porphyrin using a high performance computing complex

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Abstract. Molecular structures and vibration spectra of phthalocyaninates zinc, its derivative and zinc porphyrin have been calculated using the density functional method B3LYP/6-31G. The calculated bond lengths agree with the known experimental values. Frequencies have been assigned according to the type of vibrations in the infrared absorption spectrum. Results obtained for the model compound are predictive. Calculations have been performed using the software package GAUSSIAN 03 on a cluster of high performance computing, faculty of applied mathematics – control processes of Saint Petersburg State University.

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Printed reference: Bedrina M.E., Egorov N.V., Kuranov D.Yu. Research of structure and vibration spectra of zinc phthalocyaninates and zinc porphyrin using a high performance computing complex // Vestnik of MSTU. 2011. V. 14, No 3. P. -.

Electronic reference: Bedrina M.E., Egorov N.V., Kuranov D.Yu. Research of structure and vibration spectra of zinc phthalocyaninates and zinc porphyrin using a high performance computing complex // Vestnik of MSTU. 2011. V. 14, No 3. P. -. URL: http://vestnik.mstu.edu.ru/v14_3_n45/articles/28_bedri.pdf.

(In Russian, p.10, fig. 6, tables 5, ref 11, Adobe PDF)