The mysterious near-UV absorber in the Venusian atmosphere

Farahani, Sara (2019) The mysterious near-UV absorber in the Venusian atmosphere. New Zealand Institute of Chemistry conference (NZIC 2019), University of Canterbury, Christchurch, New Zealand, 24-28 November 2019 .

PDF (Powerpoint presentation) - Presentation

Abstract or Summary

The absorption spectrum of two recently identified molecules in the atmosphere of Venus were simulated. The electronic absorption spectra of some small sulfur-containing molecules of atmospheric importance namely, sulfur dioxide (SO2), sulfur trioxide (SO3), hydrogen sulfide (H2S), carbonyl sulfide (OCS), and carbon disulfide (CS2), have been simulated using a nuclear ensemble approach with the Newton-X1 package. The ensemble is based on Wigner sampling of vibrational frequencies calculated at the CCSD(T) level of theory with the aug-cc-pV(T+d)Z basis set. The electronic excited state transition energies and oscillator strengths of each geometry in the ensemble are calculated with the EOM-CCSD, using correlation consistent basis sets with additional diffuse basis functions, denoted augcc-pV(X+d)Z+3. We find very good agreement between our calculated spectra and the available experimental spectra. We apply the combination of theoretical parameters that was considered suitable for calculating the electronic absorption spectrum of the benchmarking molecules on two sulfur-containing molecules without previous experimental spectra, sulfuric acid (H2SO4) present in Earth’s atmosphere2 and OSSO recently identified in atmosphere of Venus3 and simulate their ab initio, the electronic absorption spectrum under atmospherically relevant conditions.

Item Type:Item presented at a conference, workshop or other event which was not published in the proceedings
Keywords that describe the item:Venus, UV absorber
Subjects:Q Science > QD Chemistry
Divisions:Schools > Centre for Science and Primary Industries
ID Code:7293
Deposited By:
Deposited On:06 May 2020 03:56
Last Modified:06 May 2020 03:56

Repository Staff Only: item control page