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The reaction between the bromine atom and the water trimer: high level theoretical studies

Authors :
Guoliang Li
Ying Yao
Yan Lin
Yan Meng
Yaoming Xie
Henry F. Schaefer
Source :
Physical chemistry chemical physics : PCCP. 24(42)
Publication Year :
2022

Abstract

The Br + (H2O)3→ HBr + (H2O)2OH reaction has been investigated using the CCSD(T) method with the basis sets as large as cc-pVQZ(-PP). The Br + (H2O)3reaction is also compared with related Br + H2O/(H2O)2and F/Cl + (H2O)3reactions.

Details

ISSN :
14639084
Volume :
24
Issue :
42
Database :
OpenAIRE
Journal :
Physical chemistry chemical physics : PCCP
Accession number :
edsair.doi.dedup.....24ab92748e2e38bb3ba7541ba291daa5