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• W2336719252 startingPage "2366" @default.
• W2336719252 abstract "The naphthalene molecule has two important lowest-lying singlet excited states, denoted (1)La and (1)Lb. Association of the excited and ground state monomers yields a metastable excited dimer (excimer), which emits characteristic fluorescence. Here, we report a first computational result based on ab initio theory to corroborate that the naphthalene excimer fluorescence is (1)La parentage, resulting from inversion of (1)La and (1)Lb-derived dimer states. This inversion was hypothesized by earlier experimental studies; however, it has not been confirmed rigorously. In this study, the advanced multireference (MR) theory based on the density matrix renormalization group that enables using unprecedented large-size active space for describing significant electron correlation effects is used to provide accurate potential energy curves (PECs) of the excited states. The results evidenced the inversion of the PECs and accurately predicted transition energies for excimer fluorescence and monomer absorption. Traditional MR calculations with smaller active spaces and single-reference theory calculations exhibit serious inconsistencies with experimental observations." @default.
• W2336719252 created "2016-06-24" @default.
• W2336719252 creator A5002069874 @default.
• W2336719252 creator A5071920333 @default.
• W2336719252 creator A5085204459 @default.
• W2336719252 date "2016-04-15" @default.
• W2336719252 modified "2023-10-16" @default.
• W2336719252 title "Computational Evidence of Inversion of ¹L_a and ¹L_b-Derived Excited States in Naphthalene Excimer Formation from <i>ab Initio</i> Multireference Theory with Large Active Space: DMRG-CASPT2 Study" @default.
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• W2336719252 doi "https://doi.org/10.1021/acs.jctc.6b00210" @default.
• W2336719252 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27082241" @default.
• W2336719252 hasPublicationYear "2016" @default.
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