2016 Fiscal Year Final Research Report
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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| 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 |
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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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| Free Research Field |
理論化学
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