Study of Chemical Theory Based on Quantum Field Theory
| Project/Area Number |
26810004
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Research Collaborator |
TACHIBANA Akitomo 京都大学, 大学院工学研究科, 教授
SENAMI Masato 京都大学, 大学院工学研究科, 講師
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
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| Keywords | 電子ストレステンソル密度 / 量子電磁力学 / 化学結合理論 / 電子運動エネルギー密度 / 領域化学ポテンシャル / 化学反応性指標 / 化学反応性理論 |
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| Outline of Final Research Achievements |
The concepts of electronic stress tensor density and energy density give new viewpoints for conventional ideas in chemistry. In this study, we scrutinize the electronic stress tensor and energy density and other related quantities such as tension density and kinetic energy density, which are based on quantum field theory, and show their connection to the concepts in chemistry. The findings are: (i) relation between zero surface of the electronic kinetic energy density and size of atoms, (ii) meaning of separatrix of the tension field as a boundary surface of atoms in a molecule, (iii) interpretation of energy density based bond order as directional derivative of a total energy of a molecule regarding the bond direction, and (iv) eigenvalues of the stress tensor as tools to classify types of chemical bond.
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Report
(4 results)
Research Products
(31 results)
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[Presentation] Study of Spacetime-Resolved Simulation Method Based on QED2015
Author(s)
Kazuhide Ichikawa, Masahiro Fukuda, Akitomo Tachibana
Organizer
6th JCS International Symposium on Theoretical Chemistry (JCS-2015)
Place of Presentation
Congress Center of the Slovak Academy of Sciences, Smolenice Castle, Slovakia
Year and Date
2015-10-12
Related Report
Int'l Joint Research / Invited
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