Abstract
Quantum Crystallography (QCr) concerns the combining of crystallographic data with quantum-mechanical techniques in such a way that it should be possible to obtain information of enhanced value. The enhancement could be increased accuracy or information more readily obtained, or both. Our approach to quantum crystallography makes use of molecular orbitals and a single density matrix (projector matrix) formalism to form a quantum-mechanical model that includes information from a crystal structure analysis. Some experiences involving data for crystalline maleic anhydride and also various substituted cubanes are described. A method is also discussed for performing ab initio quantum mechanics on large structures for which the calculation time is essentially a linear function of the complexity. This method is based on a property of overlap integrals that permits the ab initio calculations to be performed on fragments of the structure. The fragment calculations are combined to form an accurate density matrix for the entire structure.
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