Hybridization energy dependent

This expression indicates that the change in hybridization energy is opposite and proportional to the shift of the d band center. Thus, if the d band shifts upwards the hybridization energy increases and vice versa. Strain and the associated shift of the d band can be brought about by growing the desired metal pseudomorfically on another material with a different lattice constant. The term pseudomorfic means that the overlayer grows with the same lattice constant as the substrate. The overlayer may thereby be strained or compressed depending on the lattice constants of the two materials. 

Multiplying the resonance integral by the quadrupled transferable spin bond order PoL = CQ- (3.14) results in the resonance energy of the m-th bond which is the only nontrivial contribution to the molecular energy at this (FAFO) level of approximate treatment of the MINDO/3 Hamiltonian using the SLG trial wave function. Within this picture the hybridization tetrahedra interact and the interaction energy depends on separations between centers of the tetrahedra, their mutual orientation, with respect to the bond axis. 

Specificity of any semiempirical parametrization is that in the FA approximation the one-center energies Ea eq. (2.88) related to the carbon atom remain hybridization-independent (see below and [44] and [45]). This result which ultimately comes from the fact that in carbon the valence shell is half filled, distinguishes carbon among other elements. For that reason (in the FA approximation) only the resonance contribution to the total energy depends both on orientation (as in the FAFO model) and on the form of the hybridization tetrahedra. This considerably simplifies the derivation in the case of carbon atoms. For that reason we consider it separately. 

X-edge absorption spectra of 3d and 4d metals (205,206) show similar XANES for metals with similar crystal structure. After recalibration of the energy scales, in order to remove the trivial kinetic energy dependence on lattice spacing, the observed peak positions are a signature of the environment of the absorber as determined by local geometry only. The amplitude of features due to specific bands are proportional to the hybridization strength or wave character (204). 

It is to be noted that the Hamiltonian matrix when constructed as described above will not transform properly if the orbitals are first hybridized by the usual procedure. This means that the calculated energies depend on whether the orbitals are hybridized or not. This situation arises for the following reason. A hybridized set of basis orbitals, 17,... 

One can adopt one of two viewpoints either to form the Hamiltonian in another way so that it will transform in the same way as S or to consider that the Hamiltonian matrices (as formed by Equations 6 or 7) are good approximations to the true Hartree-Fock matrix for the unhybridized basis, < in this case, in the transformed basis it must be T HT. We have chosen the latter viewpoint in these calculations. (J. A. Pople (17) has proposed that the off-diagonal elements be constructed as Hy — V2( + Pv)Sij where the fis are empirical energies depending only on the atom and not on the state of hybridization.)... 

The metallic energy depends upon the sp splitting (that is, r.p — / ,) of the atom shared by the hybrids, and it will have different values for the two atom types for polar crystals. 

F2m/(polar energy represents the difference in hybrid energy on the two atom types and cannot show a change proportional to the displacement (by symmetry, since the change for reversed displacements must be the same). Thus the polarity change is... 

Hybrid orbitals may be formed by mixing the characters of atomic orbitals that are close in energy. The character of a hybrid orbital depends on the atomic orbitals involved and their percentage contributions. The labels given to hybrid orbitals reflect the contributing atomic orbitals, e.g. an sp hybrid possesses equal amounts of s and p orbital character. 

It is known that the immediate molecular environment significantly affects the bond energy, as is illustrated by the data in Part B of Table 3.2. For hydrocarbons the C—H bond dissociation energy depends on the degree of substitution and hybridization... 

Fig. 5.17 Left part energy dependence of the photoelectron spectra analogously obtained to Fig. 5.16. The islands were created by heating an epitaxial cobalt film to about 1,000 K. From [55], used with permission. Right part for comparison, a fully relativistically calculated band structure for hcp(OOOl) bulk cobalt with in-plane magnetization is displayed. This calculation takes into account both spin-orbit interaction and exchange splitting on the same level of accuracy. The circles in the initial states show two regions where hybridization effects arc present. Reprinted from [28], Copyright (1998), with permission from Elsevier...

---