振動を考慮した化学反応ダイナミックス
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Author
Bibliographic Information
- Title
-
振動を考慮した化学反応ダイナミックス
- Author
-
粂田, 優子
- Author(Another name)
-
クメダ, ユウコ
- University
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お茶の水女子大学
- Types of degree
-
博士 (理学)
- Grant ID
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甲第124号
- Degree year
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1999-03-23
Note and Description
博士論文
Table of Contents
- Contents/p1 (4コマ目)
- 1 General Introduction/p1 (6コマ目)
- 2 Ab Initio Molecular Orbital Dynamic Reaction Path Simulations of HNC⇌HCN Isomerization Reaction:Election of the Reaction Mode in a Thermally Excited System/p4 (9コマ目)
- 2.1 Introduction/p4 (9コマ目)
- 2.2 Methods of calculation/p8 (13コマ目)
- 2.3 Results and Discussion/p9 (14コマ目)
- 2.4 Conclusion/p20 (25コマ目)
- 2.5 Acknowledgment/p20 (25コマ目)
- 2.6 References/p21 (26コマ目)
- 3 A New Formation Mechanism of C₆₀ in High Temperature Plasma Phase/p23 (28コマ目)
- 3.1 Introduction/p23 (28コマ目)
- 3.2 Methods of Calculation/p27 (32コマ目)
- 3.3 Results and Discussion/p30 (35コマ目)
- 3.4 Conclusion/p48 (53コマ目)
- 3.5 Appendix/p49 (54コマ目)
- 3.6 References/p50 (55コマ目)
- 4 Frontier Orbital Distribution in Carbon Nanotubes in Terms of Their Edge Structures,and Possible Orientation of Benzenoid Rings on the Nanotube Surface/p52 (57コマ目)
- 4.1 Introduction/p52 (57コマ目)
- 4.2 Methods of calculations/p54 (59コマ目)
- 4.3 Results and discussion/p56 (61コマ目)
- 4.4 Concluding remarks/p63 (68コマ目)
- 4.5 Acknowledgements/p63 (68コマ目)
- 4.6 References/p64 (69コマ目)
- 5 General Conclusion/p65 (70コマ目)
- Acknowledgements and After word/p67 (72コマ目)