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Full-dimensional potential energy surface development and dynamics for the HBr + C2H5 → Br(2P3/2) + C2H6 reaction
- Source :
- Physical Chemistry Chemical Physics. 24:24784-24792
- Publication Year :
- 2022
- Publisher :
- Royal Society of Chemistry (RSC), 2022.
-
Abstract
- A full-dimensional spin–orbit-corrected analytical ab initio potential energy surface is developed and quasi-classical trajectory simulations are performed for the HBr + C2H5 reaction.
Details
- ISSN :
- 14639084 and 14639076
- Volume :
- 24
- Database :
- OpenAIRE
- Journal :
- Physical Chemistry Chemical Physics
- Accession number :
- edsair.doi.dedup.....28bafc2cfd473a3c2b5fae58b56ff7af
- Full Text :
- https://doi.org/10.1039/d2cp03580d