Molecular Approach to Solids: Volume 23

ISBN-13: 9780444549457 / Angielski

Russia) A.N. Lazarev (St Petersburg;J.R. Durig (University of Missouri-Kansa

Opis

The current volume in the series Vibrational Spectra and Structure is a single topic volume on the vibrational spectra of molecules containing silicon in the solid state. Molecular Approaches to Solids has been treated by the workers in the Institute for Silicate Chemistry of the Russian Academy of Science in St. Petersburg for the past two decades. In the last 15 years, a number of publications have originated from the laboratory where quantum mechanical computations for suitably selected molecules have been utilized to explain the origins of some structure bonding interrelationships and silicates and to evaluate their force constants.Since most of the developments in this area have been published in the Russian literature they remain relatively inaccessible to the Western scientists. This volume is a compilation of many of these publications and summarizes the essential conclusions of these studies.Unfortunately, Professor Lazarev passed away after he had submitted the volume for publication.

Spis treści

1. Quantum Chemistry of Molecular Systems Relating to the Crystal Chemistry and Lattice Dynamics of Silicates. I. Computational methods and wave functions. II. A single Si-O bond at the silicon atom. III. Systems with tetrahedral oxygen coordination of silicon. IV. Quantum mechanical computations for some ionic clusters and their relation to the crystal chemistry of silicates. References. 2. Introduction to The Dynamical Theory of Crystals and Application of Approaches Originating from the Theory of Molecular Vibrations. I. The elements of dynamical theory of crystal lattice. II. A compatibility of molecular force constants with the explicit treatment of coulomb interaction in a lattice. III. Internal coordinates in the description of dynamic properties and lattice stability. IV. Several computational problems. References. 3. Molecular Quantum Mechanics in the Evaluation of Interactions of Less Localized Origin. I. The ionic charge of oxygen in silicon dioxide and the non-bonding oxygen-oxygen interactions in crystals. II. Tetramethoxysilane as a model of the silicon-oxygen tetrahedron in a network of partially covalent bonds. III. The disilicic acid molecule as a model of the fragment of a silica network. References. 4. The Ab Initio Molecular Force Constants in Lattice Dynamics Computations. I. Molecular force constants in dynamical model of &agr;-quartz. II. Ab Initio force constants of molecular species in lattice dynamics of the quartz-like aluminum phosphate. III. Electrostatic contribution to the mechanical modes of a more polarizable lattice: pyroxene-like monoclinic sodium vanadate. References Author index. Subject index.