UID:
edocfu_9959245500902883
Format:
1 online resource (392 p.)
ISBN:
981-4317-11-X
Series Statement:
World Scientific lecture and course notes in chemistry ; v. 2
Content:
This book is intended for those who are interested in understanding the electronic structure and properties of polymers. The scope of the book is to provide the non-specialist reader with a comprehensive and unified description: (i) of quantum mechanical methods, mainly originating from quantum chemistry, to calculate the electronic properties of polymers, (ii) of their use for interpreting and predicting results in fields where the electronic structure is playing an important role, like the electrical conductivity and the non linear optical properties of conjugated polymers.It will also serve
Note:
Description based upon print version of record.
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TABLE OF CONTENTS; PREFACE; INTRODUCTION; 1 THE BAND THEORY OF POLYMERS; 1.1 SUMMARY AND OBJECTIVES; 1.2 THE ONE-ELECTRON HARTREE-FOCK SELF-CONSISTENT FIELD MODEL; 1.3 PERIODIC MODEL OF A POLYMER CHAIN; 1.4 QUALITATIVE BAND THEORY; 1.5 BLOCH's THEOREM AND BAND THEORY; 1.6 QUALITATIVE FREE ELECTRON BAND THEORY; 1.7 QUALITATIVE LCAO BAND THEORY; 1.8 SPECIFICITY OF POLYMER QUANTUM CHEMISTRY VERSUS SOLID STATE PHYSICS; 1.9 SIMPLE CALCULATIONS OF THE ELECTRONIC STRUCTURE OF CONJUGATED POLYMERS; 1.9.1 LCAO Formalism; 1.9.2 Hückel Methodology
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1.9.3 A Detailed Example of Hückel Electronic Structure: Polyacetylene1.9.3.1 Hückel band structure of polyacetylene; 1.9.3.2 Hückel density of states of polyacetylene; 1.9.3.3 Hückel population analysis of polyacetylene; 1.9.3.4 Hückel effective electronic mass of polvacetylene; 1.9.4 Other Examples of Hückel Electronic Structure; 1.9.5 Qualitative Sketch of Hückel Band Structures from MO Calculations; References; 2 THE COMPUTATIONAL MACHINERY OF BAND THEORY OF POLYMERS; 2.1 SUMMARY AND OBJECTIVES; 2.2 ANALYTICAL EXPANSION OF HARTREE-FOCK POLYMERIC ORBITALS; 2.3 COMPUTATIONAL TECHNIQUES
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2.3.1 Ab Initio Versus Semiempirical Schemes2.3.2 All-Electron Ab Initio Methods; 2.3.2.1 Principles and difficulties of ab initio calculations in polymers; 2.3.2.2 The electrostatic balance between the nucleus- and electron-electron interactions; 2.3.2.3 Multipole expansion for long-range Coulomb interactions; 2.3.2.4 The short- or long-range character of the exchange contribution; 2.3.2.5 Use of screw symmetry in polymer calculations; 2.3.3 All Valence Electron Methods; 2.3.3.1 ZDO-like methods; 2.3.3.2 Extended Hückel Method
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2.3.3.3 A Simulated Ab Initio Technique: The Valence Effective Hamiltonian (VEH)2.3.4 π-Electron Semiempirical Methods; 2.4 COMPUTATIONAL ASPECTS; 2.4.1 Band Structure Calculations; 2.4.2 Summation over Polymeric States and Integrations over First Brillouin Zones; 2.4.3 Basis Set Linear Dependence; 2.4.4 Band Indexing Difficulty; 2.4.5 Density of States Calculations; 2.5 EXAMPLES OF ALL ELECTRON BAND STRUCTURE AND ALL VALENCE ELECTRON SEMIEMPIRICAL BAND STRUCTURE: POLYETHYLENE AND POLYSILANE; References; 3 QUANTUM APPROACH TO ELECTRICAL CONDUCTION PHENOMENA IN CONJUGATED ORGANIC POLYMERS
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3.1 SUMMARY AND OBJECTIVES3.2 INTRODUCTION TO THE FIELD OF CONDUCTING POLYMERS; 3.3 GENERAL CHARACTERISTICS OF THE ELECTRONIC STRUCTURE OF CONJUGATED POLYMERS; 3.3.1 Polyacetylene; 3.3.2 Polyparaphenylene, polypyrrole, and polythiophene; 3.3.3 Polyaniline; 3.3.4 Chain-length dependence of the electronic properties of conjugated polymers; 3.4 INFLUENCE OF THE FLEXIBILITY OF CONJUGATED POLYMER CHAINS ON THE ELECTRONIC STRUCTURE; 3.4.1 Influence of thermochromic effects on the electronic structure of poly(alkylthiophenes) in the solid state
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3.4.1.1 Geometric and electronic properties of thiophene oligomers
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English
Additional Edition:
ISBN 981-02-0004-8
Language:
English
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