Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2023

Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study

Résumé

In an astrochemical and environmental context, this work constitutes a step forward in understanding the photo-reactivity of polycyclic aromatic hydrocarbons (PAHs) with water molecules and in water ice under irradiation with low energy photons. The role of charge transfer states PAH +-H 2 O − has been proposed, motivating the study of the electronic excited states up to about 6 eV of planar and bowl-shaped PAHs, namely pyrene C 16 H 10 and corannulene C 20 H 10 , interacting with water clusters of different sizes and orientations, using a time-dependent density functional theory approach. In the case of pyrene, the systematic occurrence of low energy excitations from π orbitals to diffuse orbitals located on some water molecules, mixed with the Rydberg orbitals (R/wat), was found. Such excitations are more numerous and possess larger oscillator strengths when (i) the number of water molecules increases up to representing a first layer of hexagonal water ice and (ii) for the arrangements leading to the lower vertical ionisation potential values. In this case, the /wat orbitals are located on the most external H atoms and they may
Fichier principal
Vignette du fichier
2023_Pyr_Cora_TCA_HAL.pdf (1.6 Mo) Télécharger le fichier
Origine Fichiers produits par l'(les) auteur(s)
Licence

Dates et versions

hal-04174875 , version 1 (01-08-2023)

Licence

Identifiants

Citer

Nadia Ben Amor, Salimata Konate, Aude Simon. Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (8), pp.74. ⟨10.1007/s00214-023-03005-9⟩. ⟨hal-04174875⟩
30 Consultations
44 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More