Jungkamp, Tim P. W. and Seinfeld, John H. (1996) The enthalpy of formation of trioxy radicals ROOO (R = H, CH₃, C₂H₅). An ab initio study. Chemical Physics Letters, 257 (1-2). pp. 15-22. ISSN 0009-2614. doi:10.1016/0009-2614(96)00520-9. https://resolver.caltech.edu/CaltechAUTHORS:20230222-499820700.2
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Abstract
Enthalpies of formation of trioxy radicals, ROOO, with R = H, CH₃, and C₂H₅, are calculated, along with values for the corresponding species R, RO, RO₂, RO₂H, and RO₃H using the G2M(RCC) approach, a modified Gaussian-2 model extrapolating the RCCSD(T)/6-311 + G(3df,2p) level of theory. Where applicable, CBS-QCI/APNO calculations were performed. The enthalpy of formation ΔH_f⁰ (298K) of cis-HOOO (²A″) was determined to be 6.1 kcal/mol using the CBS-QCI/APNO model. The HO-OO bond dissociation energy was calculated using the G2M(RCC) formalism to be +1.31 kcal/mol for 0K which is very close to the result of +1.15 kcal/mol using the CBS-QCI/APNO model. The CH₃O-OO and C₂H₅O-OO bond energies were calculated to be −0.87 (G2M(RCC)) and −0.5 kcal/mol (G2M(RCC,MP2)).
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| Alternate Title: | The enthalpy of formation of trioxy radicals ROOO (R - H, CH3, C2H5). An ab initio study | ||||||
| Additional Information: | This work was supported by U.S. Environmental Protection Agency, Center on Airborne Organics, under agreement R-819714-01-0. | ||||||
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| Issue or Number: | 1-2 | ||||||
| DOI: | 10.1016/0009-2614(96)00520-9 | ||||||
| Record Number: | CaltechAUTHORS:20230222-499820700.2 | ||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20230222-499820700.2 | ||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | ||||||
| ID Code: | 119478 | ||||||
| Collection: | CaltechAUTHORS | ||||||
| Deposited By: | Tony Diaz | ||||||
| Deposited On: | 22 Feb 2023 23:56 | ||||||
| Last Modified: | 22 Feb 2023 23:56 |
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