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: | |
|---|---|
| Dokumentumtípus: | Cikk |
| Megjelent: |
2022
|
| Sorozat: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
24 No. 47 |
| Tárgyszavak: | |
| doi: | 10.1039/D2CP04416A |
| mtmt: | 33569234 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/26211 |
| LEADER | 01098nab a2200229 i 4500 | ||
|---|---|---|---|
| 001 | publ26211 | ||
| 005 | 20230118080621.0 | ||
| 008 | 230118s2022 hu o 0|| Angol d | ||
| 022 | |a 1463-9076 | ||
| 024 | 7 | |a 10.1039/D2CP04416A |2 doi | |
| 024 | 7 | |a 33569234 |2 mtmt | |
| 040 | |a SZTE Publicatio Repozitórium |b hun | ||
| 041 | |a Angol | ||
| 100 | 1 | |a Yin Cangtao | |
| 245 | 1 | 0 | |a 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 |h [elektronikus dokumentum] / |c Yin Cangtao |
| 260 | |c 2022 | ||
| 300 | |a 29084-29091 | ||
| 490 | 0 | |a PHYSICAL CHEMISTRY CHEMICAL PHYSICS |v 24 No. 47 | |
| 520 | 3 | |a 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. | |
| 650 | 4 | |a Kémiai tudományok | |
| 700 | 0 | 1 | |a Czakó Gábor |e aut |
| 856 | 4 | 0 | |u http://publicatio.bibl.u-szeged.hu/26211/1/PCCP_24_29084_2022.pdf |z Dokumentum-elérés |