Deciphering the astrophotochemical inertness of H3+ at molecular level - HAL_CHIMIE_ENSLYON
Pré-Publication, Document De Travail Année : 2024

Deciphering the astrophotochemical inertness of H3+ at molecular level

Résumé

The trihydrogen cation, H3+, is unique in the Universe. It serves as the primary proton reservoir, driving essential astrochemical reactions, and it functions as a thermostat for giant gas planets. H3+ has also remarkably low photodissociation rate, explained by its exceptionally high first electronic excitation energy (19.3 eV). Herein we reveal the key factors behind this high energy: (i) aromatic stabilization in its electronic ground state, (ii) antiaromatic destabilization in its first excited state, and (iii) a high nuclear-to-electronic charge ratio (+3 vs. -2). Through comparisons with analogous pi-conjugated carbocations, we find that ground state aromatic stabilization plus excited state antiaromatic destabilization raise the excitation energy of H3+ by 4.8 - 6.0 eV. Only with this increase can it fulfil its unique functions in space.
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Dates et versions

hal-04821017 , version 1 (05-12-2024)

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Josene M. Toldo, Jakob Staab, Eduard Matito, Cina Foroutan-Nejad, Henrik Ottosson. Deciphering the astrophotochemical inertness of H3+ at molecular level. 2024. ⟨hal-04821017⟩
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