Energy of an atom in a molecule

What is E It is tempting to call it the energy of an atom in a molecule. We do so for the sake of simplicity, but shall not forget that the subscript k associates Ej with an atom that is identified solely by its nucleus Zj. There is one Ej for each nucleus. These Ek values have the desirable property that their sum is the total energy of the... 

From eqn (6.30) it is clear that the virial of the electronic forces, which is the electronic potential energy, is totally determined by the stress tensor a and hence by the one-electron density matrix. The atomic statement of the virial theorem provides the basis for the definition of the energy of an atom in a molecule, as is discussed in the sections following Section 6.2.2. 

The definition of the energy of an atom in a molecule requires detailed consideration from a number of points of view and the following section is devoted to that task. The definition is shown to follow directly from the atomic statement of the virial theorem and, once having established this fact, the underlying equations are readily put down. We give the final equations here. The energy of an atom in a molecule, is purely electronic in origin... 

The potential energy of an atom in a molecule is thus defined to be the... 

Thus, the energy of an atom in a molecule at its equilibrium geometry is obtained from the atomic statement of the virial theorem, E il) = The... 

The potential-energy surfaces for these two reactions are identical, because the classical potential energy of an atom in a molecule is determined by the electronic configurations, which do not depend on the masses of the--n,uclei. Plowever, the quantum states for... 

Energy of an Atom in a Molecule and Transferability of Atomic Properties... 

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