Correlation energy process

In contrast to Vmax, the Km parameter (which describes the low-energy process of binding to the catalytic site) was correlated with various structu-... 

For this process it was possible to predict gaseous NH4C1 by mere SCF calculations21). Its existence was later established experimentally22). The conservation of correlation energy may also be expected in the so-called isodesmic reactions. This concept introduced by Hehre and collaborators23) refers to reactions in which there... 

NaCl being highly ionic, the two requirements are well satisfied. Since the correlation energies for Na, Cl, Na+ and Cl are well known, one can arrive in this way26 at the binding energy of NaCl with near chemical accuracy. Indirectly, use is also made of the so-called bond separation reactions23. These are the isodesmic processes of the type... 

As the opposite to the examples above, we now discuss processes that involve the dissociation of a bond. Here the change in correlation energy is extremely large and the Hartree-Fock approximation is inherently incapable of giving a reasonable account of the heats of reaction. The most striking case is the F2 dissociation, for... 

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