Exchange polarization energy

Chalasinski G, Jeziorski B (1973) Exact calculation of exchange polarization energy for H2+ ion. Int J Quantum Chem 7 63-73... 

Here the MOs on A are kept orthonormal to frozen MOs on B during the (variational) energy minimization in which occupied and virtual MOs on A are mixed. So the only difference between pla (equation 27) and plxa is the effect of exchange repulsion, the exchange-polarization energy... 

Using this model in analogy with previous studies we can calculate a magnetic moment (fi) of the system with fixed Stoner exchange parameter Id and occupation of the d states. The total energy could then be calculated as the balance between the kinetic energy and the spin-polarization energy ... 

In Eq. [47], epc ( ) and exc (n) are the exchange-correlation energy densities for the nonpolarized (paramagnetic) and fully polarized (ferromagnetic) homogeneous electron gas. The form of both exc(n) and exc(n) has been conveniently parameterized by von Barth and Hedin. Other interpolations have also been proposed24,33 for eKC(n, J ). The results for the homogeneous electron gas can be used to construct an LSDA... 

Table II The essentialiy-exact PW92 exchange-correlation energy per electron (in hartree) in a spin-polarized = 1) uniform electron gas of density parameter Tj(in bohr), and the deviation (in hartree) of other approximations from PW92. (1 hartree = 27.21 eV = 627.5 kcal/mol.]...

See also Metalloporphyrins crystal field orbitals, 68-69 exchange polarization, 67-69 orbitals energies, 69f Iron porphyrins... 

When the exchange, penetration, and polarization energies are included, the energies of the singlet and triplet nim states are given by... 

Calculations based on the continuum dielectric model have been performed by the hydrated electron in the limit of zero cavity size (19). The general treatment is based on a variational calculation using hydrogenic type wave functions for the ground and the first excited states. This treatment is based on a Hartree Fock scheme, where the Coulomb and exchange interaction of the excess electron with the medium are replaced by the polarization energy of a continuous dielectric. The results obtained are summarized in Table V. The fair agreement obtained with... 

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