A New Theoretical Treatment on Quantum Chemical Studies for Electronic Structures of Extended Aperiodic Systems by Molecular Orbital and Crystal Orbital Methods
Use this link to cite this item : http://doi.org/10.11501/3105830
| 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
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| creator |
Mitani, Masaki
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| NDC |
Chemistry
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| 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
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| nii type |
Thesis or Dissertation
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| HU type |
Doctoral Theses
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| DCMI type | text
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| format | application/pdf
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| text version | ETD
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| rights | Copyright(c) by Author
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| 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.
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| 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
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| grantid | 甲第1329号
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| degreeGrantor | 広島大学(Hiroshima University)
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| degreename Ja | 博士(理学)
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| degreename En | Physical Science
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| degreelevel | doctoral
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| date of granted | 1995-03-24
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| department |
Graduate School of Science
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