A New Theoretical Treatment on Quantum Chemical Studies for Electronic Structures of Extended Aperiodic Systems by Molecular Orbital and Crystal Orbital Methods

CONTENTS General Introduction. Problems on the Theoretical Treatment of Electronic Structures for Extended Aperiodic Systems by Quantum Chemical Calculations / p1 References / p6 Chapter1. Calculations of Polymer Systems with Local Aperiodic Part:Elongation Method with Supercell Method / p7 　1.1.Introduction / p8 　1.2.Method / p10 　1.3.Results and Discussion / p17 　1.4.Summary / p26 　References / p27 Chapter2. Electronic Structures of Large, Extended, Nonperiodic Systems:Cluster Series of Polymer and Molecular Stacking on Surface / p28 　2.1.Introduction / p29 　2.2.Method / p32 　2.3.Results and Discussion / p46 　2.4.Summary / p68 　References / p69 Chapter3. Interface and Local Defect States in a Polymer:Periodicity in Electronic States of a Nonperiodic Polymer / p70 　3.1.Introduction / p71 　3.2.Method / p75 　3.3.Results and Discussion / p84 　3.4.Summary / p105 　References / p106 Chapter4. Theoretical Approach for Locally Perturbed Periodic Systems:Development of Ab Initio Crystal Elongation Method / p107 　4.1.Introduction / p108 　4.2.Method / p112 　4.3.Results and Discussion / p120 　4.4.Summary / p130 　References / p131 General Conclusion. Progresses on the Theoretical Treatment of Electronic Structures for Extended Aperiodic Systems by Quantum Chemical Calculations / p133