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

Autor:	Guoliang Li, Ying Yao, Yan Lin, Yan Meng, Yaoming Xie, Henry F. Schaefer
Rok vydání:	2022
Předmět:	General Physics and Astronomy Physical and Theoretical Chemistry
Zdroj:	Physical chemistry chemical physics : PCCP. 24(42)
ISSN:	1463-9084
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24ab92748e2e38bb3ba7541ba291daa5 https://pubmed.ncbi.nlm.nih.gov/36278301 Zobrazit plný text záznamu