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Title: A theoretical study of properties and reactions involving arsenic and selenium compounds present in coal combustion flue gases

Abstract

Species of arsenic and selenium thought to be present in coal combustion flue gases were studied using density functional theory and a broad range of ab initio methods. At each level of theory, the calculated geometries and vibrational frequencies of each species as well as the reaction enthalpies of anticipated reactions were compared with experimental data where available. Comparisons between each calculation are given along with a discussion of the better performance of some theoretical calculations for a given species/reaction.

Authors:
;  [1]
  1. Worcester Polytechic Institute, Worcester, MA (United States)
Publication Date:
OSTI Identifier:
20762251
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory; Journal Volume: 110; Journal Issue: 17
Country of Publication:
United States
Language:
English
Subject:
01 COAL, LIGNITE, AND PEAT; ARSENIC COMPOUNDS; SELENIUM COMPOUNDS; FLUE GAS; COMBUSTION; COAL; CHEMICAL REACTIONS; REACTION INTERMEDIATES; CALCULATION METHODS

Citation Formats

Urban, D.R., and Wilcox, J. A theoretical study of properties and reactions involving arsenic and selenium compounds present in coal combustion flue gases. United States: N. p., 2006. Web. doi:10.1021/jp055564+.
Urban, D.R., & Wilcox, J. A theoretical study of properties and reactions involving arsenic and selenium compounds present in coal combustion flue gases. United States. doi:10.1021/jp055564+.
Urban, D.R., and Wilcox, J. Thu . "A theoretical study of properties and reactions involving arsenic and selenium compounds present in coal combustion flue gases". United States. doi:10.1021/jp055564+.
@article{osti_20762251,
title = {A theoretical study of properties and reactions involving arsenic and selenium compounds present in coal combustion flue gases},
author = {Urban, D.R. and Wilcox, J.},
abstractNote = {Species of arsenic and selenium thought to be present in coal combustion flue gases were studied using density functional theory and a broad range of ab initio methods. At each level of theory, the calculated geometries and vibrational frequencies of each species as well as the reaction enthalpies of anticipated reactions were compared with experimental data where available. Comparisons between each calculation are given along with a discussion of the better performance of some theoretical calculations for a given species/reaction.},
doi = {10.1021/jp055564+},
journal = {Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory},
number = 17,
volume = 110,
place = {United States},
year = {Thu May 04 00:00:00 EDT 2006},
month = {Thu May 04 00:00:00 EDT 2006}
}