D bond energy

The d bond energy is the energy of the d electrons that is measured with respect to the centre of gravity of the band, that is... 

The d bond energy depends on the strength of the bond integrals dd<7, ddtr, and dd<5, which determine the density of states in eqn (7.32). 

Fig. 8.9 The d bond energy of the bcc (solid line) and the hep (dotted line) lattices with respect to the fee lattice as a function of the d band filling Nd. (From Pettifor (1972).)...

Fig. 8.11 (a) The energy bands of La about the equilibrium atomic volume Q0 and the corresponding d band occupancy, A/d. of La and Lu. d, t, and b label the centre of gravity, the top and bottom of the d band respectively is the bottom of the NFE sp band, and F is the Fermi energy, (b) The relative d bond energies in units of the d bandwidth, W, of hep (full curve). La structure type (dashed curve), and Sm structure type (dot-dashed curve) with respect to fee as a function of the d band occupancy /Vd. The resulting stable structures for the ideal and a non-ideal axial ratio are also shown. (From Duthie and Pettifor (1977).)... 

Fig. 8.20 Convergence of the bcc-fcc d bond energy (full curve) and hcp-fcc d bond energy (dashed curve) with respect to the number of terms in the bond order potential expansion. The left, middle and right panels correspond to keeping terms up to fourth, sixth and eighteenth moments respectively. (From Aoki (1993).)...

Frequency of lattice vibration fingerprints the stiffness (Yd) of a peculiarly representative bond in real space in the form of o) bond order (z), bond length (d), bond energy (E), and the reduced mass of a dimer. 

This is a [3,3] sigmatropic rearrangement. The for the [1,5] sigmatropic rearrangements of the various deuterated 1,3-pentadienes are all approximately zero. The difference in the C—H and C—D bond energies is small, and the number and types of bonds in both reactant and product are the same. Also, because the molecules are structurally equivalent except for the position of deuterium labehng, the entropy of both product and reactant are the same, and is zero. 

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