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QUANTUM CHEMICAL STUDY OF POLYAROMATIC HYDROCARBONS IN HIGH MULTIPLICITY STATES

Institute for Sorption and Problems of Endoecology, National Academy of Sciences of Ukraine, Gen. Naumova Street 17, Kiev 03680, Ukraine

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YURIJ A. TARASENKO

Institute for Sorption and Problems of Endoecology, National Academy of Sciences of Ukraine, Gen. Naumova Street 17, Kiev 03680, Ukraine

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VOLODYMYR V. STRELKO

Institute for Sorption and Problems of Endoecology, National Academy of Sciences of Ukraine, Gen. Naumova Street 17, Kiev 03680, Ukraine

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OLEKSIY V. KHAVRYUCHENKO

Chemical Department, Kiev National Taras Shevchenko University, Volodymyrska Street 64, Kiev 01033, Ukraine

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, and

VLADYSLAV V. LISNYAK

Chemical Department, Kiev National Taras Shevchenko University, Volodymyrska Street 64, Kiev 01033, Ukraine

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https://doi.org/10.1142/S0217979207037946Cited by:24 (Source: Crossref)

Abstract

A study of polyaromatic hydrocarbons by semiempirical PM3 and ab initio methods in MINI and STO 6G-31 bases has been performed for compounds with different numbers of rings. The optimized space and electronic structures have been derived. The multiplicity states effect on the energetic stability of the polyaromatic hydrocarbons is examined. It is shown that the high multiplicity states become more energetically preferable with the growth of the PAH size.

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