ArticleACS earth & space chemistry2022
Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds.
Article in ACS earth & space chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
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- Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer.The journal of physical chemistry. A · 2026Article
- Decoupling structural molecular dynamics from excited state lifetimes using few-femtosecond ultraviolet resonant dispersive waves.Nature communications · 2025Article
- Benchmarking Electronic-Structure Methods for the Description of Dark Transitions in Carbonyls at and Beyond the Franck-Condon Point.The journal of physical chemistry. A · 2025Article
- Selecting Initial Conditions for Trajectory-Based Nonadiabatic Simulations.Accounts of chemical research · 2025Article
- Reactive Radical Etching of Quartz by Microwave Activated CHThe journal of physical chemistry. A · 2024Article
- Evaluating the Importance of Conformers for Understanding the Vacuum-Ultraviolet Spectra of Oxiranes: Experiment and Theory.The journal of physical chemistry. A · 2024Article
- AtmoSpec-A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds.The journal of physical chemistry. A · 2024Article
- Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry.The journal of physical chemistry. A · 2024Review
- Liquid-jet photoemission spectroscopy as a structural tool: site-specific acid-base chemistry of vitamin C.Physical chemistry chemical physics : PCCP · 2024Article
- A Theoretical Perspective on the Photochemistry of Boron-Nitrogen Lewis Adducts.The journal of physical chemistry. A · 2024Article
- The OpenMolcasJournal of chemical theory and computation · 2023Article
- Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables.The journal of physical chemistry. A · 2023Article
- Resonant Inner-Shell Photofragmentation of Adamantane (C10H16).Molecules (Basel, Switzerland) · 2023Article
- A Theoretical Perspective on the Actinic Photochemistry of 2-Hydroperoxypropanal.The journal of physical chemistry. A · 2022Article
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Authors and funding
8 authors.
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Abstract
Characterizing the photochemical reactivity of transient volatile organic compounds (VOCs) in our atmosphere begins with a proper understanding of their abilities to absorb sunlight. Unfortunately, the photoabsorption cross-sections for a large number of transient VOCs remain unavailable experimentally due to their short lifetime or high reactivity. While structure-activity relationships (SARs) have been successfully employed to estimate the unknown photoabsorption cross-sections of VOCs, computational photochemistry offers another promising strategy to predict not only the vertical electronic transitions of a given molecule but also the width and shape of the bands forming its absorption spectrum. In this work, we focus on the use of the nuclear ensemble approach (NEA) to determine the photoabsorption cross-section of four exemplary VOCs, namely, acrolein, methylhydroperoxide, 2-hydroperoxy-propanal, and (microsolvated) pyruvic acid. More specifically, we analyze the influence that different strategies for sampling the ground-state nuclear density-Wigner sampling and ab initio molecular dynamics with a quantum thermostat-can have on the simulated absorption spectra. We highlight the potential shortcomings of using uncoupled harmonic modes within Wigner sampling of nuclear density to describe flexible or microsolvated VOCs and some limitations of SARs for multichromophoric VOCs. Our results suggest that the NEA could constitute a powerful tool for the atmospheric community to predict the photoabsorption cross-section for transient VOCs.
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