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

doi:10.1016/j.theochem.2004.01.017

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 journal › Article › peer-review

9 Scopus citations

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 language	English (US)
Pages (from-to)	275-278
Number of pages	4
Journal	Journal of Molecular Structure: THEOCHEM
Volume	674
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2004.01.017
State	Published - Apr 2004

Keywords

Multichannel reaction
Transition state
Unimolecular reaction

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.theochem.2004.01.017

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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.",

keywords = "Multichannel reaction, Transition state, Unimolecular reaction",

author = "Jennifer Wilcox and Paul Blowers",

note = "Funding Information: This research has been supported by a grant from the US Environmental Protection Agency's Science to Achieve Results (STAR) program. Grant No. R-82816801-0. Some of the computations were performed at the National Center for Supercomputing Applications at the University of Illinois at Urbana, Champaign, which is funded through the PACI Program at the National Science Foundation.",

year = "2004",

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T1 - Some comments on 'A study on the reaction mechanism and kinetic of mercury oxidation by chlorine species' [J. Mol. Struct. (Theochem) 625 (2003) 277]

AU - Wilcox, Jennifer

AU - Blowers, Paul

N1 - Funding Information: This research has been supported by a grant from the US Environmental Protection Agency's Science to Achieve Results (STAR) program. Grant No. R-82816801-0. Some of the computations were performed at the National Center for Supercomputing Applications at the University of Illinois at Urbana, Champaign, which is funded through the PACI Program at the National Science Foundation.

PY - 2004/4

Y1 - 2004/4

N2 - 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.

AB - 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.

KW - Multichannel reaction

KW - Transition state

KW - Unimolecular reaction

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-3

ER -

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

Keywords

ASJC Scopus subject areas

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