Lazarev, A.N. 　著

内容

目次

Part 1 Quantum chemistry of molecular systems relating to the crystalchemistry and lattice dynamics of silicates: computational methods and wavefunctions; a single Si-O bond at the silicon atom; systems with tetrahedraloxygen co-ordination of silicon; quantum mechanical computations for someionic clusters and their relation to the crystal chemistry of silicates. Part2 Introduction to the dynamical theory of crystals and application ofapproaches originating from the theory of molecular vibrations: the elementsof dynamical theory of crystal lattice; a compatibility of molecular forceconstants with the explicit treatment of coulomb interaction in a lattice;internal co-ordinates in the description of dynamic properties and latticestability; several computational problems. Part 3 Molecular quantum mechanicsin the evaluation of interactions of less localized origins: the ionic chargeof oxygen in silicon dioxide and the non-bonding oxygen-oxygen interactionsin crystals; tetramethoxysilane as a model of the silicon-oxygen tetrahedronin a network of partially covalent bonds; the disilicic acid molecule as amodel of the fragment of a silica network. Part 4 The ab initio: molecularforce constants in lattice dynamics computations; molecular force constantsin dynamical model of alpha-quartz; ab initio force constants of molecularspecies in lattice dynamics of the quartz-like aluminium phosphate;electrostatic contribution to the mechanical modes of a more polarizablelattice -pyroxene-like monoclinic sodium vanadate.