Volume 212, 2018

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

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

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
14 mei 2018
Accepted
29 mei 2018
First published
11 jun 2018

Faraday Discuss., 2018,212, 421-441

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

M. Biczysko, J. Krupa and M. Wierzejewska, Faraday Discuss., 2018, 212, 421 DOI: 10.1039/C8FD00094H

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