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The Bond Energy Model

This book is about electronic charge distributions, chemical bonds, bond energy additivity in organic molecules, and the description of their relevant thermochemical properties, such as the energy of atomization, the enthalpy of formation, and the like, using computer-friendly methods. [Pg.3]

Additivity schemes with fixed bond energy (or enthalpy) parameters plus a host of corrective factors reflecting nonbonded steric interactions have a long history in the prediction of thermochemical properties, such as the classical enthalpy of formation of organic molecules. AUen-type methods, for example, nicely Ulustrate the usefulness of empirical bond additivity approaches [1,2]. [Pg.3]

Atomic Charges, Bond Properties, and Molecular Energies, by Sandor Fliszar Copyright 2009 John Wiley Sons, Inc. [Pg.3]

But quantum chemistry hie et nunc does not know about chemical bonds, unless we say so. The approach chosen here is centered on the potentials at the nuclei found in a molecule. [Pg.4]

However, direct calculations of accurate bond energies represent a major challenge. Examples are given [13,14] where the ratios of carbon-carbon bond energies, relative to that of ethane, were successfully calculated for ethylene, acetylene, benzene, and [Pg.4]


See other pages where The Bond Energy Model is mentioned: [Pg.3]    [Pg.1559]   


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