Abstract
Part 1 Quantum chemistry of molecular systems relating to the crystal chemistry and lattice dynamics of silicates: computational methods and wave functions a single Si-O bond at the silicon atom systems with tetrahedral oxygen co-ordination of silicon quantum mechanical computations for some ionic clusters and their relation to the crystal chemistry of silicates. Part 2 Introduction to the dynamical theory of crystals and application of approaches originating from the theory of molecular vibrations: the elements of dynamical theory of crystal lattice a compatibility of molecular force constants with the explicit treatment of coulomb interaction in a lattice internal co-ordinates in the description of dynamic properties and lattice stability several computational problems. Part 3 Molecular quantum mechanics in the evaluation of interactions of less localized origins: the ionic charge of oxygen in silicon dioxide and the non-bonding oxygen-oxygen interactions in crystals tetramethoxysilane as a model of the silicon-oxygen tetrahedron in a network of partially covalent bonds the disilicic acid molecule as a model of the fragment of a silica network. Part 4 The ab initio: molecular force constants in lattice dynamics computations molecular force constants in dynamical model of alpha-quartz ab initio force constants of molecular species in lattice dynamics of the quartz-like aluminium phosphate electrostatic contribution to the mechanical modes of a more polarizable lattice -pyroxene-like monoclinic sodium vanadate.
Published Version
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