Hybrid energy table

Boron nitride forms the same structure that graphite does, as indicated in Fig. 3-10. The sp -hybrid energy-difference may be evaluated by using the Solid State Table and used to estimate the corresponding. It is possible to treat the counterparts of all the properties of polar tetrahedral semiconductors also for the... 

Extension of the calculation to the polar counterparts of Si02, such as aluminum phosphate, is also quite direct and can be made without the introduction of any new parameters. The energies of the two hybrids in the bonding unit now differ, - = 21/j, but the hybrid energies arc just those given in Table 2-2. We must generalize the bond orbital by allowing different coefficients for /i,> and j/jj) in Eq. (11-2), and must solve a cubic rather than a quadratic equation. 

The energies of this Cl and of the other ones calculated in this work are listed in Table III. The calculated CASSCF values of the energies of the two lowest electronically states are 9.0 eV (5i, vertical) and 10.3 eV ( 2, vertical) [99]. They are considerably higher than the expenmental ones, as noted for this method by other workers [65]. In all cases, the computed conical intersections lie at much lower energies than the excited state, and are easily accessible upon excitation to Si. In the case of the H/allyl Cl, the validity confirmation process recovered the CHDN and 1,3-CHDN anchors. An attempt to approach the third anchor [BCE(I)] resulted instead in a biradical, shown in Figure 43. The bhadical may be regarded as a resonance hybrid of two allyl-type biradicals. 

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