Qquantum transition state and quantum reaction path, and these application to chemical reactions
| Project/Area Number |
15KT0067
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Multi-year Fund |
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| Section | 特設分野 |
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| Research Field |
Transition State Control
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| Research Institution | Yokohama City University |
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Principal Investigator |
Tachikawa Masanori 横浜市立大学, 生命ナノシステム科学研究科(八景キャンパス), 教授 (00267410)
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| Co-Investigator(Kenkyū-buntansha) |
石元 孝佳 横浜市立大学, 国際総合科学部(八景キャンパス), 准教授 (50543435)
宇田川 太郎 岐阜大学, 工学部, 助教 (70509356)
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| Project Period (FY) |
2015-07-10 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥18,070,000 (Direct Cost: ¥13,900,000、Indirect Cost: ¥4,170,000)
Fiscal Year 2017: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2016: ¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2015: ¥9,230,000 (Direct Cost: ¥7,100,000、Indirect Cost: ¥2,130,000)
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| Keywords | 量子論的遷移状態 / 量子論的反応経路 / 量子シミュレーション / 量子多成分系分子理論 / 経路積分 |
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| Outline of Final Research Achievements |
We have developed quantum transition state and quantum reaction path by using quantum multi-component molecular theories, such as multi-component molecular orbital, density functional theory, quantum Monte Carlo, and ab initio path integral methods. Especially, we have applied the string method and nudged elastic band method to our quantum multi-component molecular theories. We have calculated some intramolecular hydrogen transfer and hydrogen abstraction reactions by using our methods.
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| Academic Significance and Societal Importance of the Research Achievements |
従来の量子化学計算においては、原子核を固定された点電荷として扱っていたが、この手法だけでは原子核自身の波動性を取り込むことはできなかった。そこで申請者らは、より実在系に近い理論計算実現のために、新しい手法を開発し、核の量子効果も含めた反応解析やその途中状態の解析を可能とした。
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Report
(5 results)
Research Products
(77 results)
