Abstract
We present a discussion of MINDO/3, a semiempirical molecular orbital program, which we have applied to clusters of atoms used to represent silicon dioxide. We have obtained MINDO/3 parameters for the Si-O interaction and have calculated a variety of observables for both molecules and solid-state clusters, for both open- and closed-shell systems. With some exceptions, we find very good agreement with other calculations and with experiment. In particular, our results for both E′ 1 and E′ 4 defects support existing models which feature asymmetric atomic relaxations.
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