Oxidation of HOSO˙ by O2 (3Σg−): a key reaction deciding the fate of HOSO˙ in the atmosphereElectronic supplementary information (ESI) available: Comparison of the frequencies and geometrical parameters of isolated species obtained using different methods, T1 diagnostic values, Gibbs free energy profile, pressure-dependent bimolecular rate constants, Cartesian coordinates and all normal mode frequencies of the optimized geometries, topological properties of the bond critical points, IRC, potential energy surface for HOSO˙ + O2 (1Δg), the bimolecular rate constants (k(T)), keff and t1/2 for HOSO˙ + O2 (1Δg), the rate constant values for the HOSO˙ + O2 (3Σg−) reaction with rigid rotor treatment (kWTHR) along with hindered rotor treatment (kHR) and the rate constant values for the HOSO˙ +O2 (3Σg−) reaction through TS2 using the TST/ZCT method. See DOI: https://doi.org/10.1039/d2cp00001f
In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 26, S. 16274-16280
serialPeriodical
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Titel: |
Oxidation of HOSO˙ by O2 (3Σg−): a key reaction deciding the fate of HOSO˙ in the atmosphereElectronic supplementary information (ESI) available: Comparison of the frequencies and geometrical parameters of isolated species obtained using different methods, T1 diagnostic values, Gibbs free energy profile, pressure-dependent bimolecular rate constants, Cartesian coordinates and all normal mode frequencies of the optimized geometries, topological properties of the bond critical points, IRC, potential energy surface for HOSO˙ + O2 (1Δg), the bimolecular rate constants (k(T)), keff and t1/2 for HOSO˙ + O2 (1Δg), the rate constant values for the HOSO˙ + O2 (3Σg−) reaction with rigid rotor treatment (kWTHR) along with hindered rotor treatment (kHR) and the rate constant values for the HOSO˙ +O2 (3Σg−) reaction through TS2 using the TST/ZCT method. See DOI: https://doi.org/10.1039/d2cp00001f
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Autor/in / Beteiligte Person: | Rai, Philips Kumar ; Sarkar, Saptarshi ; Bandyopadhyay, Biman ; Kumar, Pradeep |
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Zeitschrift: | Physical chemistry chemical physics, Jg. 24 (2022), Heft 26, S. 16274-16280 |
Veröffentlichung: | 2022 |
Medientyp: | serialPeriodical |
ISSN: | 1463-9076 (print) |
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