Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds.

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 ph

SUBMITTER: Prlj A 

PROVIDER: S-EPMC8785186 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature