Thermochemistry data from kinetics results: A test of quality of the potential energy surface |
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| Authors: | Joaquín Espinosa-Garcia and Cipriano Rangel |
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| Institution: | (1) Departamento de Química Física, Universidad de Extremadura, 06071 Badajoz, Spain |
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| 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. |
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| Keywords: | Potential energy surface test of quality standard enthalpies of formation |
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