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- W2891437284 abstract "We present an improved energy decomposition analysis (EDA) scheme for understanding intermolecular interactions in delocalized excited states, especially in excimers. In the EDA procedure, excited states are treated with linear response theory such as configuration interaction singles (CIS) or time-dependent density functional theory (TDDFT), and absolutely localized molecular orbitals (ALMOs) are used to define the intermediate (frozen, excitonic coupling, and polarized) states. The intermolecular interaction energy is thereby separated into frozen, excitonic splitting, polarization, and charge transfer contributions. The excitonic splitting term describes the delocalization effect as two or more degenerate local excitations coupled with each other, which is often an important binding force in excimers. A maximum overlap state-tracking procedure is introduced to connect the initial fragment excitations to the constrained intermediate states and finally to the unconstrained delocalized states of the complex. The EDA scheme is applied to several excimer systems, including the He2* and Ne2* noble gas excimers, the doubly hydrogen-bonded 2-pyridone dimer, and the aromatic benzene and perylene excimers. We are able to gain some useful insights into the role each term is playing in the formation of these excimers, and the resulting method may also be useful for understanding a range of other complexes in excited states." @default.
- W2891437284 created "2018-09-27" @default.
- W2891437284 creator A5015311244 @default.
- W2891437284 creator A5063573192 @default.
- W2891437284 date "2018-09-04" @default.
- W2891437284 modified "2023-09-24" @default.
- W2891437284 title "Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations" @default.
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- W2891437284 doi "https://doi.org/10.1021/acs.jctc.8b00537" @default.
- W2891437284 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30179473" @default.
- W2891437284 hasPublicationYear "2018" @default.
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