Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case
| Autor: | Marco Campetella, Juan Sanz García, Federica Maschietto, Ilaria Ciofini |
|---|---|
| Přispěvatelé: | Chimie ParisTech (ENSCP), Chimie ParisTech, Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL), Institute of Chemistry for Life and Health Sciences (iCLeHS), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Proton Chemistry Charge (physics) Time-dependent density functional theory 010402 general chemistry 01 natural sciences Measure (mathematics) 0104 chemical sciences Interpretation (model theory) [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Intramolecular force Excited state 0103 physical sciences [CHIM]Chemical Sciences Statistical physics Physical and Theoretical Chemistry Wave function ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Journal of Physical Chemistry A Journal of Physical Chemistry A, American Chemical Society, 2017, 122 (1), pp.375-382. ⟨10.1021/acs.jpca.7b10033⟩ The Journal of Physical Chemistry A |
| ISSN: | 1089-5639 1520-5215 |
| Popis: | To provide tools to interpret photochemical reactions, in this paper we demonstrate how a recently developed density-based index (DCT), up to now used in conjunction with time dependent density functional theory methods, can be extended to multiconfigurational methods. This index can guide chemists in the interpretation of photochemical reactions providing a measure of the spatial extent of a photoinduced charge transfer and, more generally, of charge transfer phenomena. This qualitative and quantitative description can be particularly relevant in the case of multiconfigurational calculations providing a simple tool for the interpretation of their complex outputs. To prove the potentiality of this approach we have considered a simple intramolecular excited state proton transfer reaction as study case and applied both wave function (CASSCF-CASPT2) and density-based methods in conjunction with a DCT analysis. Our results confirm that, also in the case of multiconfigurational methods, the DCT provides very u... |
| Databáze: | OpenAIRE |
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