ID 31848
file
title alternative
分子軌道法及び結晶軌道法による巨大非周期系の電子構造に対する量子化学的研究における新しい理論的取り扱い
creator
Mitani, Masaki
NDC
Chemistry
contents
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
SelfDOI
language
eng
nii type
Thesis or Dissertation
HU type
Doctoral Theses
DCMI type
text
format
application/pdf
text version
ETD
rights
Copyright(c) by Author
relation references
Chapter 1. M. Mitani, Y. Aoki, and A. Imamura. J. Chem. Phys. 100, 2346 (1994).
Chapter 2. M. Mitani, Y. Aoki, and A. Imamura. Int. J. Quantum Chem. (in press).
Chapter 3. M. Mitani and A. Imamura. J. Chem. Phys. 101, 7712 (1994).
Chapter 4. M. Mitani and A. Imamura. submitted for publication.
relation references URL
http://dx.doi.org/10.1063/1.466481
http://dx.doi.org/10.1002/qua.560540305
http://dx.doi.org/10.1063/1.468454
http://dx.doi.org/10.1063/1.470100
grantid
甲第1329号
degreeGrantor
広島大学(Hiroshima University)
degreename Ja
博士(理学)
degreename En
Physical Science
degreelevel
doctoral
date of granted
1995-03-24
department
Graduate School of Science