Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review

Jonas Elm*, Daniel Ayoubi, Morten Engsvang, Andreas Buchgraitz Jensen, Yosef Knattrup, Jakub Kubečka, Conor J. Bready, Vance R. Fowler, Shannon E. Harold, Olivia M. Longsworth, George C. Shields*

*Corresponding author af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisReviewForskningpeer review

Abstract

Aerosol particles are important for our global climate, but the mechanisms and especially the relative importance of various vapors for new particles formation (NPF) remain uncertain. Quantum chemical (QC) studies on organic enhanced nucleation has for the past couple of decades attracted immense attention, but very little remains known about the exact organic compounds that potentially are important for NPF. Here we comprehensively review the QC literature on atmospheric cluster formation involving organic compounds. We outline the potential cluster systems that should be further investigated. Cluster formation involving complex multi-functional organic accretion products warrant further investigations, but such systems are out of reach with currently applied methodologies. We suggest a “cluster of functional groups” approach to address this issue, which will allow for the identification of the potential structure of organic compounds that are involved in atmospheric NPF. This article is categorized under: Theoretical and Physical Chemistry > Reaction Dynamics and Kinetics Software > Quantum Chemistry Theoretical and Physical Chemistry > Thermochemistry Molecular and Statistical Mechanics > Molecular Interactions.

OriginalsprogEngelsk
Artikelnummere1662
TidsskriftWiley Interdisciplinary Reviews: Computational Molecular Science
Vol/bind13
Nummer5
Antal sider43
ISSN1759-0876
DOI
StatusUdgivet - sep. 2023

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