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Direct dynamics simulations reveal that microsolvation reduces hydrotrioxyl radical lifetime, suggesting nonstatistical effects are minimal.
Hydrotrioxyl radical () is proposed as a transient species in various important atmospheric reactions. One factor that can influence the lifetime of in the atmosphere is its ability to form complexes with water monomers and dimers, i.e., microsolvated systems. In addition, a recent study suggests that the lifetime of is greatly influenced by the non‐Rice–Ramsperger–Kassel–Marcus (RRKM) effect, and hence, the role of water complexation in determining the lifetime of is incomplete without estimating the nonstatistical effect in HO 3 ··(H 2 O) n ( n = 1 and 2) complexes. Therefore, in the present work, using direct dynamics simulations along with high‐level electronic structure theory, the stability of these microsolvated systems is studied. The investigation suggests that the microsolvation of reduces its lifetime, and the non‐RRKM effect is negligible as the system approaches the solution‐phase.
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Kumar et al. (2025) studied this question.
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