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

Abstract

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 to higher vibrational state (overtones) of the electronic ground state. The better understanding of these phenomena requires improved theoretical support by including anharmonic and vibro-electronic effects on both 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 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 interactions with the NIR to UV irradiation.

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Publication details

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


Article type: Paper
DOI: 10.1039/C8FD00094H
Citation: Faraday Discuss., 2018, Accepted Manuscript
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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, Accepted Manuscript , DOI: 10.1039/C8FD00094H

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