Studies on structures energetics of transition metal carbonyls by a density functional method
Access this Article
Search this Article
Author
Bibliographic Information
- Title
-
Studies on structures energetics of transition metal carbonyls by a density functional method
- Author
-
和田, 隆夫
- Author(Another name)
-
ワダ, タカオ
- University
-
三重大学
- Types of degree
-
博士(工学)
- Grant ID
-
甲第665号
- Degree year
-
1998-12-16
Note and Description
博士論文
Table of Contents
- 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)
