Electronic Structure of Polymers and Molecular Crystals

ISBN-13: 9781475703214 / Angielski / Miękka / 2013 / 704 str.

Jean-Marie Andre

Opis

The NATO Advanced Study Institute on "Electronic Structure of Polymers and Molecular Crystals" was held at the Facultes Universi- taires de Namur (F.U.N.) from September 1st till September 14th, 1974. We wish to express our appreciation to the NATO Scientific Affairs Division whose generous support made this Institute possible and to the Facultes Universitaires de Namur and the Societe Chimique de Belgique which provided fellowships and travel grants to a number of students. This volume contains the main lectures about the basic principles of the field and about different recent developments of the theory of the electronic structure of polymers and molecular crystals. The school started with the presentation of the basic SCF-LCAO theory of the electronic structure of periodic polymers and molecular crystals (contributions by Ladik, Andre & Delhalle) showing how a combination of quantum chemical and solid state physical methods can provide band structures for these systems. The numerical aspects of these calculations were also discussed. Lectures by Mahan have shown how optical properties of molecular crystals can be interpreted on the basis of the exciton theory. Little has reviewed the present status of the hypothesis about excitonic superconductivity and the different approaches to synthesize a superconductive polymer. McCubbin in his first series of lectures has given a very precise group theoretical treatment of the symmetry properties of polymers. Atkins' lectures have covered both the theoretical aspects of X-ray structure determination and its application to different polymers.

Spis treści

Ab Initio and Semi-Empirical Band Structure Calculations on Polymers.- Different LCAO Band Structure Calculations Methods for Periodic Polymers and Molecular Crystals.- Numerical Problems in Calculating Electronic Structure of One-Dimensional Chains.- Optical Properties of Molecular Crystals.- Electronic and Structural Considerations in the Quest for Excitonic Polymeric Superconductors.- Effects of Symmetry on the Band Structure of Polymers.- X-Ray Structure Determination of Polymers.- Experimental Densities in Solids and Their Significance for Theoretical Calculations.- Structure and Bonding in Polymers as Revealed by Electron Spectroscopy for Chemical Applications (ESCA).- Electronic Correlation in Polymers and Molecular Crystals.- Ab Initio SCF-LCAO Hartree-Fock Calculations and the Determination of Correlation Corrections in Three-Dimensional Crystals.- Electronic Structure Calculations on Crystals and Polymers.- Non-Empircal Molecular Orbital Theory for Molecular Crystals.- Interaction Between Polymer Constituents and the Structure of Biopolymers.- Conformation of Constituents in Molecular Crystals.- Application of the SCF-X? Scattered-Wave Method for Molecular Crystals and Polymers.- Electron States of Disordered Chains.- Semi-Empirical Energy Band Structure of Periodic DNA and Protein Models.- Protein Energy Converters.