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Mechanistic Study of Ozone‐Water Reaction and Their Reaction Products with Gas Phase Elemental Mercury: A Computational Study
Author(s) -
Vahedpour Morteza,
Tozihi Manijeh,
Nazari Fariba
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090193
Subject(s) - chemistry , ozone , mercury (programming language) , oxygen , gas phase , hydrogen atom abstraction , elemental mercury , hydrogen , transition state , inorganic chemistry , computational chemistry , organic chemistry , catalysis , computer science , programming language , adsorption
The interaction of oxygen of water and central oxygen of ozone produces stable H 2 O‐O 3 complex with no barrier. With decomposition of this complex through H‐abstraction by O 3 and O‐abstraction by H 2 O, four possible product channels have been found. The reaction of mercury and the products of water‐ozone reaction have been studied. All geometrical and AIM parameters of intermediate, transition states, and the products of reactions are calculated and thermodynamic parameters are obtained. The negative value of free energy show that channels Hg+H 2 OO, Hg+H 2 O 2 and Hg+H 2 O 4 in hydrogen tetroxide form (HTO) may be the main reaction channels.