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Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light

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Abstract

The interaction of weakly bonded complexes of atmospheric constituents with the electromagnetic spectrum available in Earth’s atmosphere can induce direct excitation to electronic excited states as well as the excitation of higher vibrational states (overtones) of the electronic ground state. A better understanding of these phenomena requires improved theoretical support by including the anharmonic and vibro-electronic effects on both the band positions and transition intensities. In this work, generalized second-order vibrational perturbation and time-independent Franck–Condon and Herzberg–Teller computations are exploited together with a density functional theory (DFT)/coupled cluster (CC) scheme and its extension to the excited electronic states. Structural and spectroscopic properties are calculated for isolated formaldehyde and its complexes with H2O, CO, SO2 and H2O2, focusing on how small molecules may affect the interactions with NIR to UV irradiation.

Graphical abstract: Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light

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Publication details

The article was received on 14 May 2018, accepted on 29 May 2018 and first published on 11 Jun 2018


Article type: Paper
DOI: 10.1039/C8FD00094H
Citation: Faraday Discuss., 2018, Advance Article
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    Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light

    M. Biczysko, J. Krupa and M. Wierzejewska, Faraday Discuss., 2018, Advance Article , DOI: 10.1039/C8FD00094H

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