Decomposition of mercuric chloride and application to combustion flue gases

Jennifer Wilcox, Paul Blowers

Research output: Contribution to journalArticle

12 Scopus citations

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

Keywords

  • Ab initio calculations
  • Mercury
  • Speciation

ASJC Scopus subject areas

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

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