Molecular orbital calculations using descretevariational Xa method were carried out in order to investigate the bond nature of SiO 2 , GeO 2 and SnO 2 . 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 SiO 2 . The calculated density of states indicates that the bond character of SiO 2 is more covalent than that of GeO 2 and SnO 2 . 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 SiO 2 covalency.
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