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Inne
Theoretical studies of atmospheric molecular complexes interacting with NIR to UV light.
Autorzy
Rok wydania
2018
Czasopismo
Numer woluminu
212
Strony
421-441
DOI
10.1039/c8fd00094h
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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.
Adres publiczny
http://dx.doi.org/10.1039/c8fd00094h
