Studies on theoretical methods for electronic structures of reaction systems in solution 溶液内化学反応の電子状態理論
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Bibliographic Information
- Title
-
Studies on theoretical methods for electronic structures of reaction systems in solution
- Other Title
-
溶液内化学反応の電子状態理論
- Author
-
佐藤, 啓文
- Author(Another name)
-
サトウ, ヒロフミ
- University
-
京都大学
- Types of degree
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博士 (理学)
- Grant ID
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甲第6493号
- Degree year
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1996-05-23
Note and Description
博士論文
Table of Contents
- 論文目録 / (0001.jp2)
- Contents / p1 (0004.jp2)
- 1 General introduction / p2 (0006.jp2)
- 1.1 A General view of the theoretical model for solvated molecular system / p2 (0006.jp2)
- 1.2 Survey for the continuum model / p6 (0010.jp2)
- 1.3 Survey for the effective description of molecular systems / p12 (0016.jp2)
- 1.4 Summary / p15 (0019.jp2)
- 2 Potential surfaces of chemical reactions in solution by the dielectric continuum method / p20 (0024.jp2)
- 2.1 Introduction / p20 (0024.jp2)
- 2.2 Method / p21 (0025.jp2)
- 2.3 Results and discussion / p27 (0031.jp2)
- 2.4 Conclusions / p29 (0033.jp2)
- 3 Molecular orbital study for sodium chloride ion pair interaction in aqueous solution / p37 (0046.jp2)
- 3.1 Introduction / p37 (0046.jp2)
- 3.2 Theoretical Method / p38 (0047.jp2)
- 3.3 Results / p41 (0050.jp2)
- 3.4 Conclusion / p44 (0053.jp2)
- 4 Anaylitical energy gradient for RISM-MCSCF method:Application to 1,2-difluoroethylene in aqueous solution / p49 (0067.jp2)
- 4.1 Introduction / p49 (0067.jp2)
- 4.2 Theoretical Method / p51 (0069.jp2)
- 4.3 Application to 1,2-difluoroethylene in aquaous solution / p54 (0072.jp2)
- 4.4 Concluding remarks / p57 (0075.jp2)
- 5 Conclusion / p63 (0085.jp2)