Diagonal energies

At the field where the diagonal energies of two levels, given by Eq. (6.43), are equal, the off diagonal matrix element lifts the degeneracy. At the avoided crossing the energy levels are split by... 

A parameterization method of the Hamiltonian for two electronic states which couple via nuclear distortions (vibronic coupling), based on density functional theory (DFT) and Slaters transition state method, is presented and applied to the pseudo-Jahn-Teller coupling problem in molecules with an s2-lone pair. The diagonal and off-diagonal energies of the 2X2 Hamiltonian matrix have been calculated as a function of the symmetry breaking angular distortion modes and r (Td)] of molecules with the coordination number CN = 3... 

We finally analyse the non-diagonal energy N more closely with respect to its components originating from the various nuclear displacements rb, ts, ts and ra (equation (14)), where tb, ts are the coupling constants for the rb, rs nuclear motions and tbe, tsa... 

The simplest Frenkel exciton model consists of diagonal energies en representing the exciton energies of the individual bases with off-diagonal elements corresponding to the Coulomb coupling between exciton states, J... 

Finally we turn to the two coupled Bloch sums based upon the s state and the d state of symmetry 3z — r. The diagonal energy for the d state Bloch sum is F.J -f COS kajl -f 2Kjj , (cos ka d- 1/2). That for the s state Bloch sum is... 

The alternatively possible Aig (hg ) low-spin ground state is here calculated to appear as an excited state at 7.5 10 cm (diagonal energy), according to (Table 1) ... 

Fig. 11 Section from the Tanabe-Sugano diagram for an octahedral configuration (with C/B = 4.8) [1]. The diagonal energies for the T2g, T2g states in respect to the Ajg...

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