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Showing 1 to 3 of 3 for “"Bond Additivity"”.
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Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes
A bondingness term is further developed to aid in heat of formation (ΔfHº) calculations for C, N, O and S containing molecules. Bondingness originated from qualitative investigations into the antibonding effect in the occupied MOs of ethane. Previous work used a single parameter for bondingness to …
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Generating Detailed Kinetic Models for Large Pyrolysis Systems
… for correcting these calculations, including bond-additivity corrections and isodesmic reaction approaches yield similar results, despite some claims to the contrary. Finally, we collected experimental data necessary to validate detailed kinetic models for the pyrolysis of kerogen. As part of …
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Applications Of Electronic Structure Theory To Problems In Unimolecular Dissociation And Inorganic And Biochemical Systems
… and pentane-2,4-dione radical cation, MP2 with bond additivity corrections generates a better potential energy surface at low cost and is thus used for molecular dynamics calculations. The dissociation of acetone radical cation is found to favor the loss of the newly formed methyl group in …