Simulation Of The Absorption Spectrum Of Chlorine Peroxide (cloocl)
Chlorine oxides, namely chlorine monoxide (ClO) and its head-to-tail dimer (ClOOCl), are thought to be important participants in the catalytic destruction of ozone in the Antarctic polar vortex. Chlorine peroxide photolysis is the crucial step in the ozone-depleting mechanism, requiring accurate mea...
| Published in: | Proceedings of the 2021 International Symposium on Molecular Spectroscopy |
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| Format: | Conference Object |
| Language: | English |
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International Symposium on Molecular Spectroscopy
2021
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| Online Access: | http://hdl.handle.net/2142/111086 https://doi.org/10.15278/isms.2021.WK11 |
| Summary: | Chlorine oxides, namely chlorine monoxide (ClO) and its head-to-tail dimer (ClOOCl), are thought to be important participants in the catalytic destruction of ozone in the Antarctic polar vortex. Chlorine peroxide photolysis is the crucial step in the ozone-depleting mechanism, requiring accurate measurements of absorption cross sections to estimate the amount of ozone destroyed by this process in the polar stratosphere. However, there are large inconsistencies in previous experimental determinations of absorption cross sections in the longer wavelength tail region, where chlorine peroxide photolysis is atmospherically relevant. We have used a model based upon Condon's reflection principle to construct a simulated absorption spectrum for dissociative excited states, as is the case for chlorine peroxide. The simulated spectrum uses oscillator strengths and excitation energies generated from equation-of-motion coupled-cluster (EOM-CC) techniques that include effects of triple excitations and agrees well with experimental spectra. This method shows promise in elucidating semi-quantitative features of the absorption cross sections without encountering common experimental complications. Made available in DSpace on 2021-09-24T21:08:57Z (GMT). No. of bitstreams: 2 5115.pdf: 13823 bytes, checksum: 62182fe0dc7f4683b54e9d686ad00027 (MD5) license.txt: 4802 bytes, checksum: 58353f9dd6876860dd5221f3d7872a95 (MD5) Previous issue date: 2021-06-23 Made available in DSpace on 2022-01-21T16:11:01Z (GMT). No. of bitstreams: 4 5115.pdf.txt: 1434 bytes, checksum: 2f2e840d107f0babed935123005fc759 (MD5) license.txt: 4802 bytes, checksum: 58353f9dd6876860dd5221f3d7872a95 (MD5) 5115.pdf: 13823 bytes, checksum: 62182fe0dc7f4683b54e9d686ad00027 (MD5) WK11_5115.pdf: 934759 bytes, checksum: 42ff946a36d7965c52d8acb03c54bf1d (MD5) Previous issue date: 2021-06-23 |
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