HyperChem-8 program has been used to determine total energy, LUMO-HOMO, bond length
* C-C bond length
in benzene (from X-ray diffraction) is 140 pm
In this equation, [K.sub.2] is a constant related to the bond length
, L represents the initial bond length
, and [L.sub.0] stands for the bond length
Figure 2 shows the relationship between the total energy and Si-Si bond length
in singlet state of four clusters with ODC(I) defects.
The effect of various geometric parameters (adhesive thickness, bond length
, and angle and shape of the adhesive edge) on the singular behavior of single-lap joints for a total of 30 cases was reported in Goglio et al.'s paper .
Variable Bond Length
. The clamping length at the upper end of the specimen was made equal to or greater than that of the glued anchorage to ensure that pullout failure occurred at the lower end of the specimen.
Table 1 shows the bond length
and dihedral angle in gas and solvent (THF), respectively.
where n is the number of bonds taken into account, [alpha] is an empirical constant chosen to give HOMA = 0 for a nonaromatic system and HOMA =1 for a system with all bonds equal to the optimal value [R.sub.opt], and [R.sub.i] is the individual bond length
Besides the electronegativity, an increase of the C-halogen bond length
was also observed when the atomic radius of halogen atom augmented regardless of the media: in water, the C-halogen bond lengths
were 1.352 [Angstrom] (C-F), 1.746 [Angstrom] (C- Cl), and 1.846 A (C-Br).
As can be seen in Figure 1(a), the bond lengths
of C1-C2 and C1-C1 have the same value 1.44 [Angstrom] due to the symmetric structure, while the bond length
of C1-C4 is 1.41 [Angstrom], which is relatively smaller than that of C1-C2.
The doping of Cu would inevitably change the bond length
, the overlap population, and the electronic structure.