SEMIEMPIRICAL MOLECULAR-ORBITAL TECHNIQUES APPLIED TO SILICON DIOXIDE - MINDO/3

The authors present a discussion of MINDO/3, a semiempirical molecular orbital program, which the authors have applied to clusters of atoms used to represent silicon dioxide. They 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, good agreement is found with other calculations and with experiment. In particular, the results for both E//1** prime and E//4** prime defects support existing models which feature asymmetric atomic relaxations.