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Effective oxygen charge in SiO 2 and its dependence on the bond angle of oxygen
Author(s) -
Geisser C. H.,
Hübner K.
Publication year - 1984
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170190902
Subject(s) - oxygen , molecular geometry , bond length , charge (physics) , chemical bond , dielectric , chemistry , electronic structure , partial charge , yield (engineering) , chemical physics , effective nuclear charge , materials science , condensed matter physics , molecular physics , atomic physics , computational chemistry , molecule , physics , ion , quantum mechanics , organic chemistry , optoelectronics , metallurgy
It is not clear until now, whether the oxygen bond angle and the effective oxygen charge in SiO 2 are correlated or not. This paper reviews various theoretical and experimental facts concerning some special features of the atomic structure and of electronic properties of SiO 2 . They lead to contrary conclusions about the correlation between the effective oxygen charge and the oxygen bond angle in distinct SiO 2 forms. Results basing on quantum‐chemical investigations are compared with conclusions drawn from the dielectric theory and from tight‐binding calculations of electronic states. A critical valuation of the different methods with special consideration of solid‐state investigations yield the result that the effective oxygen charge increases with increasing bond angle.