| DOI | Resolve DOI: https://doi.org/10.1021/acs.jpca.2c07297 |
|---|
| Author | Search for: LaGrotta, Carly E.; Search for: Meng, Qinghui; Search for: Lei, Lei; Search for: Barbet, Mark C.; Search for: Hong, Zekai1ORCID identifier: https://orcid.org/0000-0002-6622-5830; Search for: Burke, Michael P.ORCID identifier: https://orcid.org/0000-0002-1939-7824 |
|---|
| Affiliation | - National Research Council Canada. Aerospace
|
|---|
| Funder | Search for: Basic Energy Sciences |
|---|
| Format | Text, Article |
|---|
| Abstract | Recent high-level theoretical calculations predict a mild temperature dependence for HO₂ + HO₂ inconsistent with state-of-the-art experimental determinations that upheld the stronger temperature dependence observed in early experiments. Via MultiScale Informatics analysis of the theoretical and experimental data, we identified an alternative interpretation of the raw experimental data that uses HO₂ + HO₂ rate constants nearly identical to theoretical predictions─implying that the theoretical and experimental data are actually consistent, at least when considering the raw data from experimental studies. Similar analyses of typical signals from low-temperature experiments indicate that an HOOOOH intermediate─identified by recent theory but absent from earlier interpretations─yields modest effects that are smaller than, but may have contributed to, the scatter in data among different experiments. More generally, the findings demonstrate that modern chemical theories and experiments have progressed to a point where meaningful comparison requires joint consideration of their data simultaneously. |
|---|
| Publication date | 2023-01-17 |
|---|
| Publisher | American Chemical Society |
|---|
| In | |
|---|
| Language | English |
|---|
| Peer reviewed | Yes |
|---|
| Export citation | Export as RIS |
|---|
| Report a correction | Report a correction (opens in a new tab) |
|---|
| Record identifier | 4b376936-cd6a-47ff-9dca-16e422ebe73d |
|---|
| Record created | 2024-10-29 |
|---|
| Record modified | 2024-10-29 |
|---|
