Decomposition of mercuric chloride and application to combustion flue gases

Jennifer Wilcox, Paul Blowers

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Theoretical rate constants and activation energies are predicted for the decomposition of mercuric chloride through the use of relativistic pseudopotentials for mercury at the B3LYP level of theory. The method and basis set combinations are validated through a comparison of theoretically determined geometries, frequencies, and reaction enthalpies to experimental values found in the literature. In addition, the theoretically predicted rate constants are compared to rate constants that have been predicted through combustion modelling of this reaction.

Original languageEnglish (US)
Pages (from-to)166-171
Number of pages6
JournalEnvironmental Chemistry
Volume1
Issue number3
DOIs
StatePublished - 2004

Fingerprint

Mercuric Chloride
Flue gases
Rate constants
combustion
chloride
decomposition
Decomposition
Mercury
enthalpy
activation energy
Enthalpy
Activation energy
geometry
Geometry
modeling
flue gas
rate

Keywords

  • Ab initio calculations
  • Mercury
  • Speciation

ASJC Scopus subject areas

  • Geochemistry and Petrology
  • Chemistry (miscellaneous)
  • Environmental Chemistry

Cite this

Decomposition of mercuric chloride and application to combustion flue gases. / Wilcox, Jennifer; Blowers, Paul.

In: Environmental Chemistry, Vol. 1, No. 3, 2004, p. 166-171.

Research output: Contribution to journalArticle

@article{580aa13fe3bf4675899d581b7e151fb6,
title = "Decomposition of mercuric chloride and application to combustion flue gases",
abstract = "Theoretical rate constants and activation energies are predicted for the decomposition of mercuric chloride through the use of relativistic pseudopotentials for mercury at the B3LYP level of theory. The method and basis set combinations are validated through a comparison of theoretically determined geometries, frequencies, and reaction enthalpies to experimental values found in the literature. In addition, the theoretically predicted rate constants are compared to rate constants that have been predicted through combustion modelling of this reaction.",
keywords = "Ab initio calculations, Mercury, Speciation",
author = "Jennifer Wilcox and Paul Blowers",
year = "2004",
doi = "10.1071/EN04036",
language = "English (US)",
volume = "1",
pages = "166--171",
journal = "Environmental Chemistry",
issn = "1448-2517",
publisher = "CSIRO",
number = "3",

}

TY - JOUR

T1 - Decomposition of mercuric chloride and application to combustion flue gases

AU - Wilcox, Jennifer

AU - Blowers, Paul

PY - 2004

Y1 - 2004

N2 - Theoretical rate constants and activation energies are predicted for the decomposition of mercuric chloride through the use of relativistic pseudopotentials for mercury at the B3LYP level of theory. The method and basis set combinations are validated through a comparison of theoretically determined geometries, frequencies, and reaction enthalpies to experimental values found in the literature. In addition, the theoretically predicted rate constants are compared to rate constants that have been predicted through combustion modelling of this reaction.

AB - Theoretical rate constants and activation energies are predicted for the decomposition of mercuric chloride through the use of relativistic pseudopotentials for mercury at the B3LYP level of theory. The method and basis set combinations are validated through a comparison of theoretically determined geometries, frequencies, and reaction enthalpies to experimental values found in the literature. In addition, the theoretically predicted rate constants are compared to rate constants that have been predicted through combustion modelling of this reaction.

KW - Ab initio calculations

KW - Mercury

KW - Speciation

UR - http://www.scopus.com/inward/record.url?scp=36249004043&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36249004043&partnerID=8YFLogxK

U2 - 10.1071/EN04036

DO - 10.1071/EN04036

M3 - Article

AN - SCOPUS:36249004043

VL - 1

SP - 166

EP - 171

JO - Environmental Chemistry

JF - Environmental Chemistry

SN - 1448-2517

IS - 3

ER -