The calculated
bond lengths, bond angles and dihedral angles for Schiff-base were using the semi-empirical (PM3, AM1 and MNDO) methods at geometry optimization (0.001 Kcal / mol), Table-4.
Another anomaly is the
bond lengths measured between carbon atoms in benzene.
In this equation, K, T, and [DELTA]L stand for the Boltzmann constant, the absolute temperature, and the
bond length change, respectively.
As a result of the structural scan and geometry optimization, we have found that, in Figure 2(a), the equilibrium
bond length in singlet state of [Si.sub.2][H.sub.6] cluster model is 2.34 [Angstrom], similar to the ordinary Si-Si
bond length of 2.36 [Angstrom] [31].
The
bond length at the glued end of the specimen examined varied from 0 to 200 mm at this stage (Figure 6(a)).
The
bond lengths, dihedral angles, energy gaps, frontier molecular orbitals, electron injection, and recombination of the optimized molecules were calculated.
where N is the number of bonds taken into calculation, [R.sub.av] is the averaged
bond length, [R.sub.av] = 1/n[[summation].sup.n.sub.i=1][R.sub.i], and [R.sub.i] is the virtual
bond length calculated from the Pauling bond number [29] [n.sub.i] = exp(R(1 - R(n)/c).
Such an observation corroborates the increment observed in [O.sub.1]-[H.sub.1]
bond length due to the substitution of the H atom.
The C-C and C-H
bond lengths are 1.76 [Angstrom] and 1.09 [Angstrom], respectively, which is consistent with previous research [27].
The bond distance for Zn1-N1 is 2.209 A whereas the
bond length for Zn1-O1 is 1.974 [Angstrom].
According to the model, if the
bond length is sufficient then the bond-slip relation for that region does not vary along the bonded area, whereas if the
bond length is not sufficient then the bond-slip relation varies with the location.