Abstract
A straightforward test of the quality of potential energy surfaces in polyatomic systems is proposed based on obtaining thermochemical properties, in this case, standard enthalpies of formation, from kinetics results. Agreement with experiment lends confidence to the PESs, and the disagreement serves to help improve them.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
J. Espinosa-Garcia: J. Chem. Phys., 116, 10664 (2002).
C. Rangel, J. Espinosa-Garcia: J. Phys. Chem. A, 110, 537 (2006).
C. Rangel, J. Espinosa-Garcia: J. Phys. Chem. A, 111, 5057 (2007).
WMO (World Meteorological Organization) Scientific Assessment of Ozone Depletion: 2002, Global Ozone Research and Monitoring Project — Report No. 47, 498 pp., Geneva, (2003).
D.G. Truhlar, A.D. Isaacson, B.C. Garrett: in The Theory of Chemical Reactions, (Ed. M. Baer) Chemical Rubber, Boca Raton, FL, Vol. 4. 1985
Y-P. Liu, D-h. Lu, A. González-Lafont, D.G. Truhlar, B.C. Garrett: J. Am. Chem. Soc., 115, 7806 (1993).
Y-P. Liu, G.C. Lynch, T.N. Truong, D-h. Lu, D.G. Truhlar: J. Am. Chem. Soc., 115, 2408 (1993).
A. Fernández-Ramos, D.G. Truhlar: J. Chem. Phys., 114, 1491 (2001).
J.C. Corchado, Y-Y. Chuang, P.L. Fast, J. Villa, W-P. Hu, Y-P. Liu, G.C. Lynch, K.A. Nguyen, C.F. Jackels, V.S. Melissas, B.J. Lynch, I. Rossi, E.L. Coitiño, A. Fernández-Ramos, R. Steckler, B.C. Garrett, A.D. Isaacson, D.G. Truhlar: POLYRATE, version 8.5.1, University of Minnesota, Minneapolis, MN, (2000).
JANAF Thermochemical Tables, edited by M. W. Chase, Jr., C. A. Davies, J. R. Downey, D.J. Frurip, R.A. McDonald, A.N. Syverud: Vol. 14, 3rd ed. National Bureau of Standards, Washington, D.C. 1985.
D.F. McMillen, D.M. Golden: Ann. Rev. Phys. Chem., 33, 493 (1982).
M.G. Bryukov, I.R. Slagle, V.D. Knyazev: J. Phys. Chem. A, 105, 3107 (2001).
V.D. Knyazev: J. Phys. Chem. A, 106, 11603 (2002).
F. Louis, C. Gonzalez, J.P. Sawerysyn: J. Phys. Chem. A, 108, 10586 (2004).
A. Talhaoui, F. Louis, B. Meriaux, P. Devolder, J.P. Sawerysyn: J. Phys. Chem., 100, 2127 (1996).
W.B. DeMore, S.P. Sander, D.M. Golden, R.F. Hampson, M.J. Kurylo, C.J. Howard, A.R. Ravishankara, C.E. Kolb, M.J. Molina: Chemical kinetics and photochemical data for use in stratospheric modeling. Evaluation number 12, JPL Publication 97-4 (1997).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Espinosa-Garcia, J., Rangel, C. Thermochemistry data from kinetics results: A test of quality of the potential energy surface. React Kinet Catal Lett 96, 225–231 (2009). https://doi.org/10.1007/s11144-009-5502-z
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11144-009-5502-z