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Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X1Σ+) + C2H5 → I(2P3/2) + C2H6 reaction
- Source :
- Physical Chemistry Chemical Physics. 24:29084-29091
- Publication Year :
- 2022
- Publisher :
- Royal Society of Chemistry (RSC), 2022.
-
Abstract
- We develop a high-level spin–orbit-corrected analytical ab initio potential energy surface and perform quasi-classical trajectory simulations to study the dynamics of the 9-atomic HI + C2H5 → I + C2H6 reaction in full (21) dimensions.
Details
- ISSN :
- 14639084 and 14639076
- Volume :
- 24
- Database :
- OpenAIRE
- Journal :
- Physical Chemistry Chemical Physics
- Accession number :
- edsair.doi.dedup.....4374eb055278c7b828c0bba6a167d325
- Full Text :
- https://doi.org/10.1039/d2cp04416a