The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
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T. Yamanaka
Molecular orbital calculations using descrete-variational Xα method were carried out in order to investigate the bond nature of SiO2, GeO2 and SnO2. The bond overlap populations and the d-orbital populations of cations were decreased with increasing the atomic number. The deformation density maps of electronic charge show the accumulation of electron in interatomic region which is most dominant in SiO2. The calculated density of states indicates that the bond character of SiO2 is more covalent than that of GeO2 and SnO2. From the excited d-electron partial density of states, it is inferred that the Si excited-3d has some connection with the bond nature of SiO2 covalency.
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- On reliability of Rwp in structure modelling
- Self-intersecting three-periodic minimal surfaces forming two-periodic (flat) labyrinths
- Cd3B7O13(OH) a new synthetic hydroxy boracite
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- Crystal structures of [N(C4H9)4][NbCl4OAlCl3] and [N(C3H7)4][NbCl6]
