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Potential energy profile for the Cl + (H2O)3 → HCl + (H2O)2OH reaction. A CCSD(T) study.
Li, Guoliang; Yao, Ying; Lü, Shengyao; Xie, Yaoming; Douberly, Gary E; Schaefer, Henry F.
Affiliation
  • Li G; Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education; Center for Computational Quantum Chemistry, School of Chemistry, South China Normal University, Guangzhou, 510006, P. R. China.
  • Yao Y; Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education; Center for Computational Quantum Chemistry, School of Chemistry, South China Normal University, Guangzhou, 510006, P. R. China.
  • Lü S; Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education; Center for Computational Quantum Chemistry, School of Chemistry, South China Normal University, Guangzhou, 510006, P. R. China.
  • Xie Y; Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, 30602, USA. ccq@uga.edu.
  • Douberly GE; Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, 30602, USA. ccq@uga.edu.
  • Schaefer HF; Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia, 30602, USA. ccq@uga.edu.
Phys Chem Chem Phys ; 23(47): 26837-26842, 2021 Dec 08.
Article in En | MEDLINE | ID: mdl-34817485
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2021 Type: Article
Fulltext
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PubMed Links
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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2021 Type: Article