Bond overlap population

FIGURE 18. (a) C—S bond overlap population as a function of molecular geometry (b) the same for the S—O BOP. (c) Total charge on sulphur, and (d), p-part of the charge. The black dots are the values for the S02 molecule itself. 

Bond overlap population 14 Boron compounds, as reducing agents 928, 929... 

The Prediction of Gross Atomic Charges and Bond Overlap Populations... 

The factors which determine bond overlap population are as follows ... 

The relative energies, atomic charges (in parenthesis) and bond overlap populations of cis and trans N2H2 are shown in Scheme 14. 

The various atomic charges and bond overlap populations of CH2 = NH are shown below and confirm our expectations based on consideration of sigma conjugative effects. However, an anomaly is noted in the case of the 4—31G calculation of the C—Hb and C—Hc overlap populations. Since the STO—3G optimization leads to a longer C—Hc bond, as predicted, the anomaly represents most likely a computational artifact. 

Table 9.2 Bond overlap population of FeS2 and FeS2(100) surface...

The atomic and bond overlap population analysis of bulk ZnS is listed in Table 9.4. The overlap population may be used to assess the covalent or ionic nature of a bond. A high value of the bond population indicates a covalent bond, while a low... 

Table 9.4 Atomic and bond overlap population of bulk ZnS...

These results suggest that the most significant relaxation of the ZnS (110) surface is a downward displacement of the surface Zn atoms by approximately 0.02 nm. The surface S atoms relax out the surface by about 0.01 nm. The band structure and partial density of state (PDOS) of relaxed ZnS (110) surface are illustrated in Fig. 9.13. The atomic and bond overlap population analysis of ZnS (110) surface is listed in Table 9.6. It shows that the band gap of ZnS (110) surface is 1.5 eV, and it is smaller than that of bulk ZnS. The reason for band gap... 

Fe—S bonds, overlap population, 33 50-51 [4Fe-4S] cluster, aconitase, 38 326-327 [3Fe-4S] cluster, double exchange, 38 183-184... 

The MO methods have been used to calculate the ir-electronic bond orders in unprotonated cytosine, and the bond lengths have been calculated on the basis of these quantities in the customary way.168a The qualitative agreement (Fig. 2) between the theoretical and experimental values is, in general, good, the best being obtained by means of the simple tt-HMO method. The 77-bond orders or total bond overlap populations calculated by different methods can be found in several papers 1t-HMO calculations on cytosines, see reviews1 140,170-172 n-SC... 

The Mulliken bond overlap populations calculated311 by EHT method for 6-azauridine have been compared with those for uridine,191 and the differences between them were used to interpret the changes in the geometry of uridine caused by the 6-aza substitution. 

In the deformation density in Fig. 17c, no charge accumulation is observed at the center of the Fe—Fe single bond. The lack of significant feature in the deformation density may be related to the small bond overlap population between the two Fe atoms given by the theoretical calculations. In view of the diffuse manner of charge accumulation upon a metal-metal bond formation as described in the Cr—Cr and Mo—Mo quadruple bonds (Section III,B), it cannot be decided... 

The bond overlap population diagrams or crystal overlap population (COP) for V-O and Li-O bonds are plotted, as shown in Figure 3.5. The interactions between V and O, and Li-O have been investigated individually. The values of bonding and the anti-bonding contributions to the overlap population (BOP) are also noted. 

On the other hand, the Li-O bond overlap population is small, but not zero in Figure 3.5. This provides the evidence for the strong covalency between M and X (XS and O), as discussed in our previous report [21-23]. 

The bonding contribution of Li-O is almost same as that of V-O bonding, reflecting shorter Li-O distance (1.907 A) than that of V-O (2.16 A). Moreover, the anti-bonding contribution of V-O is greater than that of Li-O. As a result, the net bond overlap population is smaller in V-O than in Li-O as shown Figure 3.7. 

Compared with those of Li . V0.9O2, the covalent state between V 3d and O 2p orbitals is decreased. Since an electron is added to the V 3d anti-bonding orbital, the bond overlap population of V-O is decreased from 0.153 to 0.099 by the lithium intercalation. It is obvious that oxidation state of V changes during the charging or intercalation from V(III) to V(II). 

For N K-edge of S2 (Figure 7.2(a)) two absorption peaks were formed at the transition energy of 387.0 and 389.0 eV. They were related to the anti-bonding interaction of Hf 5d and N 2p. Considering the bond overlap population of Hf 5d and O 2p, the peak to the anti-bonding interaction of Hf 5d and O 2p is placed at... 

Overlap population (states/eV bond) Overlap population (states/eV bond)... 

Figure 8.9 Bond overlap populations for X B12-co clusters. The filled circle denotes the value between the atom X and surrounding boron atoms and x -mark indicates that between boron atoms of the cluster cage.

Figure 9.2 Bond overlap populations QTix (X = O, Ba, Ti) between the central Ti ion and the first nearest neighboring O, the second Ba, or the third Ti ions, and QBaY (Y = O, Ti, Ba) between the Ba ion and the first nearest neighboring O, the second Ti, or third Ba ions.

Changes in four A-Ox bond overlap populations as a function... 

Changes in A-Ox and Ti-Ox bond overlap populations with zero rotation of Ti06 octahedron and zero displacement of... 

Change in Ti-Oz+ bond overlap population as a function of ferroelectric displacement of Ti and O along the z-axis... 

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