Theoretical study of solvent fluctuation effect on the electronic structure of molecules in solution

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Title: Theoretical study of solvent fluctuation effect on the electronic structure of molecules in solution

博士論文

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論文目録 / (0001.jp2)
Contents / p1 (0004.jp2)
1 General Introduction / p3 (0006.jp2)
1.1 Overview / p3 (0006.jp2)
1.2 Solvent fluctuation / p4 (0007.jp2)
1.3 Solvent electronic polarization / p6 (0009.jp2)
2 RISM-SCF study for the free energy profile of Menshutkin type reaction NH₃+CH₃Cl⁻→NH₃CH₃⁺+Cl⁻ in aqueous solution / p9 (0012.jp2)
2.1 Introduction / p9 (0012.jp2)
2.2 Method / p11 (0014.jp2)
2.3 Results and discussion / p12 (0015.jp2)
2.4 Conclusions / p15 (0018.jp2)
3 Effect of Solvent Fluctuation on the Electronic Transitions of Formaldehyde in Aqueous Solution / p28 (0031.jp2)
3.1 Introduction / p28 (0031.jp2)
3.2 Theoretical Methods / p30 (0033.jp2)
3.3 Results and discussion / p34 (0037.jp2)
3.4 Conclusion / p39 (0042.jp2)
4 Solvent Charge Polarization Effect on the Electronic Transitons in Solution:Charge Polarizable Reference Interaction Site Model Self-Consistent Field Approach / p57 (0060.jp2)
4.1 Introduction / p57 (0060.jp2)
4.2 Theoretical Method / p60 (0063.jp2)
4.3 Computational Details / p64 (0067.jp2)
4.4 Results and Discussion / p66 (0069.jp2)
4.5 Conclusion / p73 (0076.jp2)
5 General conclusion / p99 (0102.jp2)

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Theoretical study of solvent fluctuation effect on the electronic structure of molecules in solution 溶液内分子の電子構造に対する溶媒の揺らぎの効果についての理論的研究