Pathways for the OH + Cl2 → HOCl + Cl and HOCl + Cl → HCl + ClO Reactions
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چکیده
منابع مشابه
Pathways for the OH + Cl2 → HOCl + Cl and HOCl + Cl → HCl + ClO Reactions.
High level coupled-cluster theory, with spin-orbit coupling evaluated via the Breit-Pauli operator in the interacting-states approach, is used to investigate the OH radical reaction with Cl2 and the subsequent reaction HOCl + Cl. The entrance complex, transition state, and exit complex for both reactions have been determined using the CCSD(T) method with correlation consistent basis sets up to ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2015
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.5b01273