Bond angle dependence

CH2, on the other hand, has six valence electrons, so that it takes the ground-state singlet configuration (a1)2(b2)2(a1)2. It follows from eqs (4.76) and (4.77) that the normalized bond angle-dependent contribution to the energy can be written... 

This presumption, however, is unrealistic all potentials which we have analyzed on the basis of reliable ab initio calculations actually have a significant bond-angle dependence which must not be ignored (Schinke 1989a). 

In this work we will discuss the effects of embedding units and the cluster size, iising several related clusters. We have already calculated the Si-O-Si bond angle dependence of electronic structure of silicate clusters. The Si-O-Si bond angle effects, however, are being discussed in a more complete report, owing to the limited space. 

Si02 glass by comparison of cluster (e) DOS with UPS. However, since the DOS of the smaller cluster (d) already reproduces the main features of the UPS of Si02 glass, it is also adequate to discuss details of UPS. So cluster (d) is the most convenient among clusters (a)-(e) for further experimentation on properties such as bond-angle dependence of spectra, as the computational time is much shorter. 

Distribution may be distorted by unresolved bond angle dependence within ligand... 

Fig. 12.17 The structures of selected borate anions trigonal planar and tetrahedral B atoms are present, and each tetrahedral B carries a negative charge. The [B405(011)4] anion occurs in the minerals borax and kernite. In the pyroborate ion, [B205]", the B—O—B bond angle depends on the cation present, e.g. ZB—O—B = 153° in C02B2O5, and 131.5° in Mg2B205.

Fig. 3 CI2 bond angle dependence of total energies of lowest electronic states with SO coupling (full lines) and without it (dotted lines) computed at CASSCF/cc-pVTZ level of theory. The C-I distances are kept fixed at their triplet state equilibrium values...

We have analyzed the bond angle dependence of the composition of the d-block molecular orbitals of the six model complexes with ammonia ligands and wiU briefly discuss here the most significant differences between the two most relevant cases, those that have the largest number of experimental analogues the quadraply bonded [Cr2(NH3)g]" and the quintuply bonded [Cr2(NH3)4]. ... 

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