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KMID : 1059519990430060621
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Journal of the Korean Chemical Society
1999 Volume.43 No. 6 p.621 ~ p.627
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Hydrocarbon Enthalpies of Formation from ab initio Calculations Improved Through Bond Parameters
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Duchowicz P.
Castro E.A.
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Abstract
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A new predictive scheme to calculate hydrocarbon enthalpies of formation from ab initio total energy calculations is described. The method improves a previous computation procedure (based on the total number of atoms) through the inclusion of bond parameters. Present results are good enough and the average absolute errors in the computed values of enthalpies of formation are lower than the experimental uncertainties. Some possible extensions are pointed out in order to reach definitive conclusions about the proposed methodology.
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