Handle URI:
http://hdl.handle.net/10754/597918
Title:
Database of Small Molecule Thermochemistry for Combustion
Authors:
Goldsmith, C. Franklin; Magoon, Gregory R.; Green, William H.
Abstract:
High-accuracy ab initio thermochemistry is presented for 219 small molecules relevant in combustion chemistry, including many radical, biradical, and triplet species. These values are critical for accurate kinetic modeling. The RQCISD(T)/cc-PV∞QZ//B3LYP/6-311++G(d,p) method was used to compute the electronic energies. A bond additivity correction for this method has been developed to remove systematic errors in the enthalpy calculations, using the Active Thermochemical Tables as reference values. On the basis of comparison with the benchmark data, the 3σ uncertainty in the standard-state heat of formation is 0.9 kcal/mol, or within chemical accuracy. An uncertainty analysis is presented for the entropy and heat capacity. In many cases, the present values are the most accurate and comprehensive numbers available. The present work is compared to several published databases. In some cases, there are large discrepancies and errors in published databases; the present work helps to resolve these problems. © 2012 American Chemical Society.
Citation:
Goldsmith CF, Magoon GR, Green WH (2012) Database of Small Molecule Thermochemistry for Combustion. The Journal of Physical Chemistry A 116: 9033–9057. Available: http://dx.doi.org/10.1021/jp303819e.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry A
KAUST Grant Number:
KUS-I1-010-01
Issue Date:
13-Sep-2012
DOI:
10.1021/jp303819e
PubMed ID:
22873426
Type:
Article
ISSN:
1089-5639; 1520-5215
Sponsors:
This work is supported by Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Science (BES) of the U.S. Department of Energy (DOE) through contract DE-FG02-98ER14914, and by Award No. KUS-I1-010-01, made by King Abdullah University of Science and Technology (KAUST). C.F.G. gratefully acknowledges fellowship support from the National Science Foundation and the Alexander von Humboldt Foundation.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorGoldsmith, C. Franklinen
dc.contributor.authorMagoon, Gregory R.en
dc.contributor.authorGreen, William H.en
dc.date.accessioned2016-02-25T12:58:52Zen
dc.date.available2016-02-25T12:58:52Zen
dc.date.issued2012-09-13en
dc.identifier.citationGoldsmith CF, Magoon GR, Green WH (2012) Database of Small Molecule Thermochemistry for Combustion. The Journal of Physical Chemistry A 116: 9033–9057. Available: http://dx.doi.org/10.1021/jp303819e.en
dc.identifier.issn1089-5639en
dc.identifier.issn1520-5215en
dc.identifier.pmid22873426en
dc.identifier.doi10.1021/jp303819een
dc.identifier.urihttp://hdl.handle.net/10754/597918en
dc.description.abstractHigh-accuracy ab initio thermochemistry is presented for 219 small molecules relevant in combustion chemistry, including many radical, biradical, and triplet species. These values are critical for accurate kinetic modeling. The RQCISD(T)/cc-PV∞QZ//B3LYP/6-311++G(d,p) method was used to compute the electronic energies. A bond additivity correction for this method has been developed to remove systematic errors in the enthalpy calculations, using the Active Thermochemical Tables as reference values. On the basis of comparison with the benchmark data, the 3σ uncertainty in the standard-state heat of formation is 0.9 kcal/mol, or within chemical accuracy. An uncertainty analysis is presented for the entropy and heat capacity. In many cases, the present values are the most accurate and comprehensive numbers available. The present work is compared to several published databases. In some cases, there are large discrepancies and errors in published databases; the present work helps to resolve these problems. © 2012 American Chemical Society.en
dc.description.sponsorshipThis work is supported by Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Science (BES) of the U.S. Department of Energy (DOE) through contract DE-FG02-98ER14914, and by Award No. KUS-I1-010-01, made by King Abdullah University of Science and Technology (KAUST). C.F.G. gratefully acknowledges fellowship support from the National Science Foundation and the Alexander von Humboldt Foundation.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleDatabase of Small Molecule Thermochemistry for Combustionen
dc.typeArticleen
dc.identifier.journalThe Journal of Physical Chemistry Aen
dc.contributor.institutionMassachusetts Institute of Technology, Cambridge, United Statesen
dc.contributor.institutionFritz Haber Institute of the Max Planck Society, Berlin, Germanyen
dc.contributor.institutionArgonne National Laboratory, Argonne, United Statesen
dc.contributor.institutionAerodyne Research, Billerica, United Statesen
kaust.grant.numberKUS-I1-010-01en

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