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Title: The water trimer reaction OH + (H2O)3 → (H2O)2OH + H2O

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/d0cp01418d· OSTI ID:1803413
 [1];  [2];  [2];  [3];  [3]; ORCiD logo [3]
  1. Hebei GEO University, Shijiazhuang (China); Hebei Province Collaborative Innovation Center for Sustainable Utilization of Water Resources and Optimization of Industrial Structure, Shijiazhuang (China); Univ. of Georgia, Athens, GA (United States)
  2. South China Normal University (SCNU), Guangzhou (China); Univ. of Georgia, Athens, GA (United States)
  3. Univ. of Georgia, Athens, GA (United States)
+ Show Author Affiliations

All important stationary points on the potential energy surface (PES) for the reaction OH + (H2O)3 → (H2O)2OH + H2O 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 (H2O)3∙∙∙OH (CP1 and CP2a) are found to lie 6.3 and 11.0 kcal mol-1, respectively, below the reactants [OH + (H2O)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. Fianlly, the energy barriers for the H-abstraction pathways are compared with those for the OH + (H2O)2 and OH + H2O reactions, and the effects of the third water on the energetics are usually minor (0.2 kcal mol-1).

Research Organization:
Univ. of Georgia, Athens, GA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Hebei GEO University
Grant/Contract Number:
SC0018412; YK201501
OSTI ID:
1803413
Alternate ID(s):
OSTI ID: 1616219
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Vol. 22, Issue 17; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

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