Chemical reaction theory based on orbital energies
| Project/Area Number |
24350005
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Partial Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | University of Yamanashi |
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Principal Investigator |
TSUNEDA Takao 山梨大学, 総合研究部, 教授 (20312994)
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| Project Period (FY) |
2012-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥17,940,000 (Direct Cost: ¥13,800,000、Indirect Cost: ¥4,140,000)
Fiscal Year 2015: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2014: ¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2013: ¥7,020,000 (Direct Cost: ¥5,400,000、Indirect Cost: ¥1,620,000)
Fiscal Year 2012: ¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
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| Keywords | 反応の軌道エネルギー論 / 高精度励起エネルギー計算理論 / 反応経路解析 / 反応軌道エネルギー論 / 超高精度時間依存密度汎関数法 / エキシトン結合エネルギー / 燃料電池電解質膜プロトン伝導 / 燃料電池電極触媒酸素還元反応 / 反応解析理論の構築 / 1次元系のバンドギャップ計算 / フロンティア軌道論の拡張 / 2電子励起配置効果の導入 / 固体バンド計算 / 軌道エネルギー / 長距離補正密度汎関数法 / 化学反応解析 / グラフェン / ポリエン / 電子移動反応 / バンドギャップ / 内殻軌道エネルギー / 領域的自己相互作用補正 / 内殻励起・内殻IP |
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| Outline of Final Research Achievements |
Chemical reaction theories based on orbital images such as the frontier orbital theory have served as guidelines for reaction designs. However, these theories lack the accuracy required for evaluating reaction paths. In this study, I have extended the orbital-based reaction theories to orbital energy-based reaction theories for path analyses using first-ever accurate orbital energies. Consequently, I have shown that charge transfers are the precursor in the optimum paths of many standard reactions, or else, reactions have a high possibility of taking different paths. I have also succeeded to develop a theory simultaneously providing accurate orbital energies of valence, core and Rydberg orbitals and a excitation energy (band-gap) calculation theory of the highest-level accuracy for nano-scale catalytic reaction analyses.
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Report
(5 results)
Research Products
(50 results)
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[Presentation] Reconsideration of chemical reactivity indices2015
Author(s)
T. Tsuneda
Organizer
The 6th Japan-Czech-Slovak International Symposium on Theoretical Chemistry (JCS-2015)
Place of Presentation
Congress Center of the Slovak Academy of Sciences, Bratislava, Slovakia
Year and Date
2015-10-11
Related Report
Int'l Joint Research / Invited
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[Presentation] 理論化学の現在と未来2014
Author(s)
常田貴夫
Organizer
第42回北大理論化学セミナー
Place of Presentation
北海道大学（北海道札幌市）
Year and Date
2014-06-12
Related Report
Invited
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