| Enthalpy of the gas-phase CO2 + Mg reaction from ab initio total energies. | |
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MedLine Citation:
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PMID: 12132886 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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Various highly accurate ab initio composite methods of Gaussian-n (G1, G2, G3), their variations (G2(MP2), G3(MP2), G3//B3LYP, G3(MP2)//B3LYP), and complete basis set (CBS-Q, CBS-Q//B3LYP) series of models were applied to compute reaction enthalpies of the ground-state reaction of CO2 with Mg. All model chemistries predict highly endothermic reactions, with DeltaH(298) = 63.6-69.7 kcal x mol(-1). The difference between the calculated reaction enthalpies and the experimental value, evaluated with recommended experimental standard enthalpies of formation for products and reactants, is more than 20 kcal x mol(-1) for all methods. This difference originates in the incorrect experimental enthalpy of formation of gaseous MgO given in thermochemical databases. When the theoretical formation enthalpy for MgO calculated by a particular method is used, the deviation is reduced to 1.3 kcal x mol(-1). The performance of the methodologies used to calculate the heat of this particular reaction and the enthalpy of formation of MgO are discussed. |
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Authors:
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Antonija Lesar; Sasa Prebil; Milan Hodoscek |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Journal of chemical information and computer sciences Volume: 42 ISSN: 0095-2338 ISO Abbreviation: J Chem Inf Comput Sci Publication Date: 2002 Jul-Aug |
Date Detail:
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Created Date: 2002-07-22 Completed Date: 2002-09-03 Revised Date: 2003-11-03 |
Medline Journal Info:
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Nlm Unique ID: 7505012 Medline TA: J Chem Inf Comput Sci Country: United States |
Other Details:
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Languages: eng Pagination: 853-7 Citation Subset: - |
Affiliation:
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Department of Physical and Organic Chemistry, Jozef Stefan Institute, Jamova 39, SI-1000 Ljubljana, Slovenia. antonija.lesar@ijs.si |
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