Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons

Authors:	A.?A.?Safonov,A.?A.?Bagaturyants author-information" > author-information__contact u-icon-before" > mailto:sasha@photonics.ru" title=" sasha@photonics.ru" itemprop=" email" data-track=" click" data-track-action=" Email author" data-track-label=" " >Email author,V.?A.?Sazhnikov

Affiliation:	1.Photochemistry Center,Russian Academy of Sciences,Moscow,Russia;2.National Research Nuclear University ‘MIFI’,Moscow,Russia

Abstract:	The applicabilities of various CIS- and TDDFT-based procedures to the calculation of the fluorescence spectra of DBMBF2 exciplexes with aromatic hydrocarbons are analyzed. It is shown that a reasonable agreement between the calculated and experimental fluorescence spectra is obtained when a combined procedure is used. In this combined procedure, the geometries of the exciplexes are optimized beforehand using the CIS method with an empirical dispersion correction, while the exciplex transition energies are calculated at the optimized geometries using the CIS(D) method or the TDDFT approach with double-hybrid B2PLYP and mPW2PLYP functionals.

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