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Covalent bonds estimation methods

Bond homolysis rate constants are estimated for many covalent bonds presumed to be present in coal conversion reactions. Other modes of bond breaking are examined using thermochemical kinetic methods Cl). [Pg.129]

The general agreement between experimental values obtained for p at the BCP of covalent bonds and those derived theoretically for the corresjjonding isolated molecules supports the widely cited error estimate of 0.05 eA . The fact that V pbcp is a far less robust index than Pbcp> as revealed by discrepancies between theory and experiment, has been attributed mainly to the different BCP locations and bond-parallel curvatures obtained by the two methods. Basis set, correlation, and bulk effects are commonly invoked as sources of the discrepancies [74, 78]. [Pg.456]

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