Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations Article Swipe
Qinghui Ge
,
Martin Head‐Gordon
·
YOU?
·
· 2018
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.8b00537
YOU?
·
· 2018
· Open Access
·
· DOI: https://doi.org/10.1021/acs.jctc.8b00537
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.
Related Topics
Concepts
Delocalized electron
Time-dependent density functional theory
Excited state
Density functional theory
Intermolecular force
Configuration interaction
Chemistry
Atomic physics
Atomic orbital
Vibronic coupling
Molecular orbital
Molecular physics
Physics
Electron
Computational chemistry
Molecule
Quantum mechanics
Organic chemistry
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.jctc.8b00537
- OA Status
- gold
- Cited By
- 39
- References
- 85
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W2891437284
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W2891437284Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.jctc.8b00537Digital Object Identifier
- Title
-
Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single ExcitationsWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
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2018Year of publication
- Publication date
-
2018-09-04Full publication date if available
- Authors
-
Qinghui Ge, Martin Head‐GordonList of authors in order
- Landing page
-
https://doi.org/10.1021/acs.jctc.8b00537Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
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goldOpen access status per OpenAlex
- OA URL
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https://escholarship.org/uc/item/6nx5v6gxDirect OA link when available
- Concepts
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Delocalized electron, Time-dependent density functional theory, Excited state, Density functional theory, Intermolecular force, Configuration interaction, Chemistry, Atomic physics, Atomic orbital, Vibronic coupling, Molecular orbital, Molecular physics, Physics, Electron, Computational chemistry, Molecule, Quantum mechanics, Organic chemistryTop concepts (fields/topics) attached by OpenAlex
- Cited by
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39Total citation count in OpenAlex
- Citations by year (recent)
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2025: 8, 2024: 7, 2023: 11, 2022: 3, 2021: 5Per-year citation counts (last 5 years)
- References (count)
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85Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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