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Title: The water dimer reaction OH + (H 2 O) 2 → (H 2 O)–OH + H 2 O

Abstract

The stationary points, including the entrance complex, transition states, and the exit complex, for the reaction OH + (H 2O) 2→ (H 2O)OH + H 2O have been carefully examined using the “gold standard” CCSD(T) method with the correlation-consistent basis sets up to cc-pVQZ.

Authors:
 [1];  [2];  [2];  [3]; ORCiD logo [3]
  1. School of Water Resources and Environment; Hebei GEO University; Shijiazhuang, 050031; China; Hebei Province Collaborative Innovation Center for Sustainable Utilization of Water Resources and Optimization of Industrial Structure
  2. Center for Computational Quantum Chemistry; University of Georgia; Athens; USA; MOE Key Laboratory of Theoretical Chemistry of the Environment
  3. Center for Computational Quantum Chemistry; University of Georgia; Athens; USA
Publication Date:
Research Org.:
Univ. of Georgia, Athens, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535207
DOE Contract Number:  
FG02-97ER14748
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 28; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Gao, Aifang, Li, Guoliang, Peng, Bin, Xie, Yaoming, and Schaefer, Henry F. The water dimer reaction OH + (H 2 O) 2 → (H 2 O)–OH + H 2 O. United States: N. p., 2017. Web. doi:10.1039/c7cp03233a.
Gao, Aifang, Li, Guoliang, Peng, Bin, Xie, Yaoming, & Schaefer, Henry F. The water dimer reaction OH + (H 2 O) 2 → (H 2 O)–OH + H 2 O. United States. doi:10.1039/c7cp03233a.
Gao, Aifang, Li, Guoliang, Peng, Bin, Xie, Yaoming, and Schaefer, Henry F. Sun . "The water dimer reaction OH + (H 2 O) 2 → (H 2 O)–OH + H 2 O". United States. doi:10.1039/c7cp03233a.
@article{osti_1535207,
title = {The water dimer reaction OH + (H 2 O) 2 → (H 2 O)–OH + H 2 O},
author = {Gao, Aifang and Li, Guoliang and Peng, Bin and Xie, Yaoming and Schaefer, Henry F.},
abstractNote = {The stationary points, including the entrance complex, transition states, and the exit complex, for the reaction OH + (H2O)2→ (H2O)OH + H2O have been carefully examined using the “gold standard” CCSD(T) method with the correlation-consistent basis sets up to cc-pVQZ.},
doi = {10.1039/c7cp03233a},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 28,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

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