Overview of Molecular Modelling and Ab initio Molecular Orbital Methods Suitable for Use with Energetic Materials

摘要

This is a review of molecular modelling techniques which may be applied to studies of energetic materials. It focuses on ab initio (first- principles') molecular orbital calculations, since these methods offer the greatest accuracy. Since ab initio calculations are very computer-intensive, approximate MO methods are also discussed, which offer reasonably accurate predictions with reduced calculation times. These approximate methods include density functional theory and layered' techniques which combine different levels of theoretical sophistication into one calculation.