Does the Cl + CH4 -> H + CH3Cl Reaction Proceed via Walden Inversion?
We report a chemically accurate global ab initio full-dimensional potential energy surface (PES) for the Cl(P-2(3/2)) + CH4 reaction improving the high-energy region of our previous PES [Czako, G.; Bowman, J. M. Science 2011, 334, 343-346]. Besides the abstraction (HCl + CH3) and the Walden-inversio...
Elmentve itt :
| Szerzők: | |
|---|---|
| Dokumentumtípus: | Cikk |
| Megjelent: |
2017
|
| Sorozat: | JOURNAL OF PHYSICAL CHEMISTRY A
121 No. 49 |
| doi: | 10.1021/acs.jpca.7b10226 |
| mtmt: | 3313323 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/17919 |