Strongly localised molecular orbitals for $α$-quartz

Details Strongly localised molecular orbitals for $α$-quartz Strongly localised molecular orbitals for $α$-quartz

2004-05-20

arxiv.org/abs/physics/0405104v1

Physics

Chemical Physics

Scientific paper

10.1088/0953-8984/16/41/006

A previously proposed computational procedure for constructing a set of nonorthogonal strongly localised one-electron molecular orbitals (O. Danyliv, L. Kantorovich - physics/0401107) is applied to a perfect $\alpha$-quartz crystal characterised by an intermediate type of chemical bonding. The orbitals are constructed by applying various localisation methods to canonical Hartree-Fock orbitals calculated for a succession of finite molecular clusters of increased size with appropriate boundary conditions. The calculated orbitals span the same occupied Fock space as the canonical HF solutions, but have an advantage of reflecting the true chemical nature of the bonding in the system. The applicability of several localisation techniques as well as of a number of possible choices of localisation regions (structure elements) are discussed for this system in detail.

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