Some comments on 'A study on the reaction mechanism and kinetic of mercury oxidation by chlorine species' [J. Mol. Struct. (Theochem) 625 (2003) 277]

Jennifer Wilcox, Paul Blowers

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

In this paper, we comment on a recent article where mercury speciation reaction kinetics were reported. We examine certain difficulties and flaws in the theoretical treatment given in the recent article. In addition, we provide accurate geometries and heats of reaction results to validate a different quantum mechanical method and basis set combination which we encourage for use in theoretically calculating rate constants for mercury oxidation reactions involving chlorine.

Original languageEnglish (US)
Pages (from-to)275-278
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume674
Issue number1-3
DOIs
StatePublished - Apr 2004

Fingerprint

Chlorine
Mercury
Reaction kinetics
chlorine
Rate constants
Oxidation
Defects
oxidation
Kinetics
Geometry
kinetics
reaction kinetics
Hot Temperature
heat
defects
geometry

Keywords

  • Multichannel reaction
  • Transition state
  • Unimolecular reaction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

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title = "Some comments on 'A study on the reaction mechanism and kinetic of mercury oxidation by chlorine species' [J. Mol. Struct. (Theochem) 625 (2003) 277]",
abstract = "In this paper, we comment on a recent article where mercury speciation reaction kinetics were reported. We examine certain difficulties and flaws in the theoretical treatment given in the recent article. In addition, we provide accurate geometries and heats of reaction results to validate a different quantum mechanical method and basis set combination which we encourage for use in theoretically calculating rate constants for mercury oxidation reactions involving chlorine.",
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KW - Unimolecular reaction

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