A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2
The photodissociation of O _2 is thought to play a vital role in blocking UV radiation in the Earth’s atmosphere and likely has great importance in characterizing exoplanetary atmospheres. This work considers four photodissociation processes of O _2 associated with its four electronic states, whose...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | The Astrophysical Journal Supplement Series |
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| Online Access: | https://doi.org/10.3847/1538-4365/ad03ed |
| _version_ | 1797449190832340992 |
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| author | Zhi Qin Peigen Hu Tianrui Bai Linhua Liu |
| author_facet | Zhi Qin Peigen Hu Tianrui Bai Linhua Liu |
| author_sort | Zhi Qin |
| collection | DOAJ |
| description | The photodissociation of O _2 is thought to play a vital role in blocking UV radiation in the Earth’s atmosphere and likely has great importance in characterizing exoplanetary atmospheres. This work considers four photodissociation processes of O _2 associated with its four electronic states, whose potential energy curves and transition dipole moments are calculated at the icMRCI+Q/aug-cc-pwCV5Z-DK level of theory. The quantum-mechanical approach is used to compute the state-resolved cross sections for two triplet transitions from the ground X ${}^{3}{{\rm{\Sigma }}}_{{\rm{g}}}^{-}$ state to the excited B ${}^{3}{{\rm{\Sigma }}}_{{\rm{u}}}^{-}$ and E ${}^{3}{{\rm{\Sigma }}}_{{\rm{u}}}^{-}$ states, and for two singlet transitions from the a ^1 Δ _g and b ${}^{1}{{\rm{\Sigma }}}_{{\rm{g}}}^{+}$ states to the 1 ^1 Π _u state, with a consideration of photon wavelengths from 500 Å to the relevant threshold. Assuming the populations of the initial states satisfy a Boltzmann distribution, the temperature-dependent photodissociation cross sections are estimated at gas dynamic temperatures of 0–10,000 K, in which the discrete progressions of the B ${}^{3}{{\rm{\Sigma }}}_{{\rm{u}}}^{-}\leftarrow {\rm{X}}$ ${}^{3}{{\rm{\Sigma }}}_{{\rm{g}}}^{-}$ and E ${}^{3}{{\rm{\Sigma }}}_{{\rm{u}}}^{-}\leftarrow {\rm{X}}$ ${}^{3}{{\rm{\Sigma }}}_{{\rm{g}}}^{-}$ transitions are also considered. The photodissociation rates of O _2 in the interstellar, solar, and blackbody radiation fields are also calculated using the temperature-dependent cross sections. The resulting photodissociation cross sections and rates are important for the atmospheric chemistry of Earth and may be also useful for the atmospheric exploration of exoplanets. |
| first_indexed | 2024-03-09T14:21:16Z |
| format | Article |
| id | doaj.art-1d33b1b2ef17485e92adb3598494565a |
| institution | Directory Open Access Journal |
| issn | 0067-0049 |
| language | English |
| last_indexed | 2024-03-09T14:21:16Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | The Astrophysical Journal Supplement Series |
| spelling | doaj.art-1d33b1b2ef17485e92adb3598494565a2023-11-28T10:29:43ZengIOP PublishingThe Astrophysical Journal Supplement Series0067-00492023-01-0126924810.3847/1538-4365/ad03edA Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2Zhi Qin0https://orcid.org/0000-0001-7995-0006Peigen Hu1Tianrui Bai2Linhua Liu3https://orcid.org/0000-0002-4547-7676School of Energy and Power Engineering, Shandong University , Jinan, 250061, People's Republic of China; Optics & Thermal Radiation Research Center, Institute of Frontier and Interdisciplinary Science, Shandong University , Qingdao, 266237, People's Republic of China ; liulinhua@sdu.edu.cnSchool of Energy and Power Engineering, Shandong University , Jinan, 250061, People's Republic of China; Optics & Thermal Radiation Research Center, Institute of Frontier and Interdisciplinary Science, Shandong University , Qingdao, 266237, People's Republic of China ; liulinhua@sdu.edu.cnSchool of Energy and Power, Jiangsu University of Science and Technology , Zhenjiang, Jiangsu, 212100, People's Republic of China ; tianrui.bai@just.edu.cnSchool of Energy and Power Engineering, Shandong University , Jinan, 250061, People's Republic of China; Optics & Thermal Radiation Research Center, Institute of Frontier and Interdisciplinary Science, Shandong University , Qingdao, 266237, People's Republic of China ; liulinhua@sdu.edu.cn; School of Energy Science and Engineering, Harbin Institute of Technology , Harbin, 150001, People’s Republic of ChinaThe photodissociation of O _2 is thought to play a vital role in blocking UV radiation in the Earth’s atmosphere and likely has great importance in characterizing exoplanetary atmospheres. This work considers four photodissociation processes of O _2 associated with its four electronic states, whose potential energy curves and transition dipole moments are calculated at the icMRCI+Q/aug-cc-pwCV5Z-DK level of theory. The quantum-mechanical approach is used to compute the state-resolved cross sections for two triplet transitions from the ground X ${}^{3}{{\rm{\Sigma }}}_{{\rm{g}}}^{-}$ state to the excited B ${}^{3}{{\rm{\Sigma }}}_{{\rm{u}}}^{-}$ and E ${}^{3}{{\rm{\Sigma }}}_{{\rm{u}}}^{-}$ states, and for two singlet transitions from the a ^1 Δ _g and b ${}^{1}{{\rm{\Sigma }}}_{{\rm{g}}}^{+}$ states to the 1 ^1 Π _u state, with a consideration of photon wavelengths from 500 Å to the relevant threshold. Assuming the populations of the initial states satisfy a Boltzmann distribution, the temperature-dependent photodissociation cross sections are estimated at gas dynamic temperatures of 0–10,000 K, in which the discrete progressions of the B ${}^{3}{{\rm{\Sigma }}}_{{\rm{u}}}^{-}\leftarrow {\rm{X}}$ ${}^{3}{{\rm{\Sigma }}}_{{\rm{g}}}^{-}$ and E ${}^{3}{{\rm{\Sigma }}}_{{\rm{u}}}^{-}\leftarrow {\rm{X}}$ ${}^{3}{{\rm{\Sigma }}}_{{\rm{g}}}^{-}$ transitions are also considered. The photodissociation rates of O _2 in the interstellar, solar, and blackbody radiation fields are also calculated using the temperature-dependent cross sections. The resulting photodissociation cross sections and rates are important for the atmospheric chemistry of Earth and may be also useful for the atmospheric exploration of exoplanets.https://doi.org/10.3847/1538-4365/ad03edAstrochemistryMolecule destructionInterstellar moleculesRadiative processes |
| spellingShingle | Zhi Qin Peigen Hu Tianrui Bai Linhua Liu A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2 The Astrophysical Journal Supplement Series Astrochemistry Molecule destruction Interstellar molecules Radiative processes |
| title | A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2 |
| title_full | A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2 |
| title_fullStr | A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2 |
| title_full_unstemmed | A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2 |
| title_short | A Theoretical Study of Temperature-dependent Photodissociation Cross Sections and Rates for O2 |
| title_sort | theoretical study of temperature dependent photodissociation cross sections and rates for o2 |
| topic | Astrochemistry Molecule destruction Interstellar molecules Radiative processes |
| url | https://doi.org/10.3847/1538-4365/ad03ed |
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