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• W4385457276 abstract "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 $$hbox {PAH}^+hbox {-H}_2hbox {O}^-$$ has been proposed, motivating the study of the electronic excited states up to about 6 eV of planar and bowl-shaped PAHs, namely pyrene $$hbox {C}_{16}hbox {H}_{10}$$ and corannulene $$hbox {C}_{20}hbox {H}_{10}$$ , 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 $$pi$$ 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 ionization potential values. In this case, the /wat orbitals are located on the most external H atoms and they may also mix with $$pi ^{star }$$ orbitals. This accounts for the efficient reactivity of pyrene with water in water ice. In the case of corannulene, the main result is that, for the $$hbox {C}_{20}hbox {H}_{10}(hbox {H}_{2}hbox {O})_{3}$$ isomer formed in a noble gas matrix, where $$(hbox {H}_{2}hbox {O})_{3}$$ interacts with the concave face of corannulene, no $$pi rightarrow hbox {R/wat}$$ transition is observed. It is in line with the lack of reactivity of corannulene with water in a noble gas matrix." @default.
• W4385457276 created "2023-08-02" @default.
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• W4385457276 date "2023-08-01" @default.
• W4385457276 modified "2023-09-30" @default.
• W4385457276 title "Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study" @default.
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• W4385457276 doi "https://doi.org/10.1007/s00214-023-03005-9" @default.
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