Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X 1 Σ + ) + C 2 H 5 → I( 2 P 3/2 ) + C 2 H 6 reaction
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 + C 2 H 5 → I + C 2 H 6 reaction in full (21) dimensions.
Elmentve itt :
| Szerzők: | |
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2022
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| Sorozat: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
24 No. 47 |
| Tárgyszavak: | |
| doi: | 10.1039/D2CP04416A |
| mtmt: | 33569234 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/26211 |
| Tartalmi kivonat: | 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 + C 2 H 5 → I + C 2 H 6 reaction in full (21) dimensions. |
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| Terjedelem/Fizikai jellemzők: | 29084-29091 |
| ISSN: | 1463-9076 |