Quantum Theory of Polymers

The NATO Advanced Study Institute on "Electronic Structure and Properties of Polymers" was held at the Facultes Universitaires de Namur (F.U.N.) from August 31 till September 14, 1977. We wish to express our deepest gratitude to the Scientific Affairs Division of NATO, the main sponsor of this Institute, and to the Facultes Universitaires Notre Dame de la Paix and their Board who gave us generous financial help as well as accommodation for the School. Our sincere thanks to Dr Tilo Kester from the NATO Scien­ tific Affairs Division and Prof. Roger Troisfontaines, Rector and President ~f the Facultes Notre Dame de la Paix. This volume contains the main lectures of the Institute. It is our great pleasure to thank all the lecturers for their most excellent and interesting lectures and for the clarity of their manuscripts. During the School the participants and lecturers felt that though there has been considerable progress in recent years in the methods applicable to the quantum theoretical treatment of polymers, not very many calculations of their properties have been performed. This is the reason that the title of this volume has been changed to "Quantum Theory of Polymers".

Contenu

LCAO Methods for Band Structure Calculations of Polymers.- The Evaluation of Electron Repulsion Integrals.- X-ray Photoelectron Spectroscopy and its Application to Polymer Electronic Structure Studies.- Correlation Energy in Solids.- Quantum Mechanical Treatment of Excited Electronic States of Polymers.- Coupled Cluster Many Electron Theory and The Cohesive Energy of Large Systems Consisting of Weakly Interacting Sub-Systems.- Fourier Representation Methods in Electronic Structure Studies of Crystals and Polymers.- Linked-Cluster Perturbation Theory for Closed and Open-Shell Systems: Derivation of Effective It-Electron Hamiltonians.- Methods for The Treatment of Disordered Systems with Possible Applications to Aperiodic Polymers.- Electron States of Structurally-Disordered Chains.- Theoretical Models of Chemisorption of Ions and Small Molecules on Polymers.- Hydrogen Bonding Between Molecules or Ions and in Molecular Crystals.- Electronic Structure of Biopolymers.- Energy Band Structure of Highly Conducting Polymers.- Quantum Mechanical Treatment of Transport Properties of Semiconductors: Possible Application to Polymers.- Quantum Theoretical Treatment of Electronic Effects on The Mechanical Properties of Semiconductors: Possible Application to Polymers.- Theoretical Investigation of The Transport Properties of Polymers and Organic Molecular Crystals.- Index of Authors.