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Mechanistic Study on the Ozone‐Mercury Reaction and the Effect of Water and Water Dimer Molecules
Author(s) -
Vahedpour Morteza,
Tozihi Manijeh,
Nazari Fariba
Publication year - 2011
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201190043
Subject(s) - chemistry , water dimer , molecule , dimer , ozone , reaction mechanism , gibbs free energy , reaction rate , chemical reaction , mercury (programming language) , thermodynamics , computational chemistry , organic chemistry , catalysis , hydrogen bond , physics , computer science , programming language
The thermodynamics and mechanism of the reaction of elemental mercury with ozone has been studied computationally. The effect of water and water dimer molecules on the reaction has also been investigated. For dry reaction, we obtained two pathways and geometry optimization, atoms in molecules analysis and vibrational frequencies of all component of reaction have been used for confirming of reaction mechanism. Thermodynamic variable of reaction has been calculated. For the reaction in the presence of the water, our studies focus on ozone‐mercury complex reaction with water and water dimer and obtained the mechanism of reactions. Comparison of wet and dry reaction shows the energy profile of reaction decreases with water molecule correspond to experimental prediction. Calculated thermodynamic variable of all reaction shows the Gibbs free energy of reaction decreases with the number of water molecule.