Studies on structures energetics of transition metal carbonyls by a density functional method
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著者
書誌事項
- タイトル
-
Studies on structures energetics of transition metal carbonyls by a density functional method
- 著者名
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和田, 隆夫
- 著者別名
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ワダ, タカオ
- 学位授与大学
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三重大学
- 取得学位
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博士(工学)
- 学位授与番号
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甲第665号
- 学位授与年月日
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1998-12-16
注記・抄録
博士論文
目次
- Acknowlegment / p3 (0003.jp2)
- Contents / p5 (0004.jp2)
- 1 General Introduction / p1 (0007.jp2)
- 1.1 Transition-Metal Carbonyl Complexes / p1 (0007.jp2)
- 1.2 Laser-Ablation Molecular Beam Method / p5 (0009.jp2)
- 1.3 Density functional theory and the program deMon / p7 (0011.jp2)
- 1.4 The scope of this study / p10 (0013.jp2)
- 2 Formation of Mixed-Metal Binuclear Carbonyl Ions 〔MCr(CO)n〕⁺ in the Gas Phase by the Laser Ablation-Molecular Beam Method / p17 (0017.jp2)
- 2.1 Introduction / p17 (0017.jp2)
- 2.2 Experimental / p19 (0018.jp2)
- 2.3 Results and Discussion / p21 (0019.jp2)
- 2.4 Conclusions / p29 (0024.jp2)
- 3 Optimized Structures of [化学式] with Three Different Symmetries by Density Functional Calculation / p35 (0028.jp2)
- 3.1 Introduction / p35 (0028.jp2)
- 3.2 Calculation / p37 (0029.jp2)
- 3.3 Results and discussion / p42 (0033.jp2)
- 3.4 Conclusion / p51 (0038.jp2)
- 4 Optimized Structures and Energetics of Mixed-metal Binuclear Carbonyl Ions [化学式](M=Ti-Fe, n=4-6). A Density Functional Calculation I. Energetics / p55 (0041.jp2)
- 4.1 INTRODUCTION / p55 (0041.jp2)
- 4.2 METHOD AND MODELS / p57 (0042.jp2)
- 4.3 RESULTS AND DISCUSSION / p59 (0043.jp2)
- 4.4 CONCLUSIONS / p78 (0055.jp2)
- 5 Optimized Structures and Energetics of Mixed-metal Binuclear Carbonyl Ions [化学式](M=Ti-Fe, n=4-6). A Density Functional Calculation II. Structures and Bonding / p85 (0059.jp2)
- 5.1 INTRODUCTION / p85 (0059.jp2)
- 5.2 RESULTS AND DISCUSSION / p87 (0061.jp2)
- 5.3 CONCLUSIONS / p109 (0074.jp2)
- 6 Genenral Conclusion / p115 (0078.jp2)