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The water trimer reaction OH + (HO) → (HO)OH + HO
All important stationary points on the potential energy surface (PES) for the reaction OH + (H 2 O) 3 → (H 2 O) 2 OH + H 2 O have been fully optimized using the "gold standard" CCSD(T) method with the large Dunning correlation-consistent cc-pVQZ basis sets. Three types of pathways were fou...
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| Published in: | Physical chemistry chemical physics : PCCP 2020-05, Vol.22 (17), p.9767-9774 |
|---|---|
| Main Authors: | , , , , , |
| Format: | Article |
| Language: | English |
| Online Access: | Get full text |
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| Summary: | All important stationary points on the potential energy surface (PES) for the reaction OH + (H
2
O)
3
→ (H
2
O)
2
OH + H
2
O have been fully optimized using the "gold standard" CCSD(T) method with the large Dunning correlation-consistent cc-pVQZ basis sets. Three types of pathways were found. For the pathway without hydrogen abstraction, the barrier height of the transition state (
TS1
) is predicted to lie 5.9 kcal mol
−1
below the reactants. The two major complexes (H
2
O)
3
OH (
CP1
and
CP2a
) are found to lie 6.3 and 11.0 kcal mol
−1
, respectively, below the reactants [OH + (H
2
O)
3
]. For one of the H-abstraction pathways the lowest classical barrier height is predicted to be much higher, 6.1 kcal mol
−1
(
TS2a
) above the reactants. For the other H-abstraction pathway the barrier height is even higher, 15.0 (
TS3
) kcal mol
−1
. Vibrational frequencies and the zero-point vibrational energies connected to the PES are also reported. The energy barriers for the H-abstraction pathways are compared with those for the OH + (H
2
O)
2
and OH + H
2
O reactions, and the effects of the third water on the energetics are usually minor (0.2 kcal mol
−1
).
All important stationary points on the potential energy surface (PES) for the reaction OH + (H
2
O)
3
→ (H
2
O)
2
OH + H
2
O have been fully optimized using the "gold standard" CCSD(T) method with the large Dunning correlation-consistent cc-pVQZ basis sets. |
|---|---|
| ISSN: | 1463-9076 1463-9084 |
| DOI: | 10.1039/d0cp01418d |