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Electronic structure of clusters modeling silica
Author(s) -
Lopez Jesus P.,
Yang Cary Y.,
Helms C. R.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080302
Subject(s) - atomic orbital , electronic structure , valence (chemistry) , crystallography , character (mathematics) , field (mathematics) , materials science , chemistry , molecular physics , chemical physics , atomic physics , computational chemistry , physics , mathematics , geometry , quantum mechanics , electron , pure mathematics , organic chemistry
Self‐consistent‐field‐Xα‐scattered wave calculations on clusters Si 2 O 7 6− and H 6 Si 2 O 7 modeling silica have been performed. Incorporation of Si 3 d orbitals produces significant changes in the overall valence structure. In addition to σ Si — O bonds, there exists a bonding π character due to the participation of O 2 p and Si 3 d . Hydrogen terminators do not seem to correct edge effects for these π states.