基于含时密度泛函理论（TDDFT）和耦合簇单激发态（CIS）方法计算二苯甲酰甲烷硼酸二氟化物与芳烃激基复合物荧光光谱的评估
Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons.
作者信息
Safonov A A, Bagaturyants A A, Sazhnikov V A
机构信息
Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, Moscow, 119421, Russia.
National Research Nuclear University 'MIFI', Kashirskoe sh. 31, Moscow, 115409, Russia.
出版信息
J Mol Model. 2017 May;23(5):164. doi: 10.1007/s00894-017-3341-9. Epub 2017 Apr 20.
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.
分析了各种基于CIS和TDDFT的方法在计算DBMBF2与芳烃激基复合物荧光光谱方面的适用性。结果表明，当使用组合方法时，计算得到的荧光光谱与实验光谱能达成合理的一致。在这种组合方法中，首先使用带有经验色散校正的CIS方法优化激基复合物的几何结构，然后在优化后的几何结构上使用CIS(D)方法或采用双杂化B2PLYP和mPW2PLYP泛函的TDDFT方法计算激基复合物的跃迁能量。
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