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

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Award ID(s):
2018427
NSF-PAR ID:
10420636
Author(s) / Creator(s):
 ;  ;  ;  ;  ;  ;  ;  ;  ;  ;  
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
WIREs Computational Molecular Science
Volume:
13
Issue:
5
ISSN:
1759-0876
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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