Quantum-chemical study on molecular properties in strong magnetic field of 1000T
| Project/Area Number |
26620012
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Physical chemistry
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| Research Institution | Tokyo Metropolitan University |
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Principal Investigator |
Hada Masahiko 首都大学東京, 理工学研究科, 教授 (20228480)
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| Co-Investigator(Renkei-kenkyūsha) |
ABE MINORI 首都大学東京, 大学院理工学研究科, 助教 (60534485)
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| Project Period (FY) |
2014-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Keywords | 磁場 / 量子化学 / NMR / 電子スピン密度 / 磁束密度 / GUHF / スピン密度 / 磁気物性 / 核磁気共鳴 |
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| Outline of Final Research Achievements |
We developed a theory and its software to analyze compounds under strong magnetic field. The quantum-chemical calculations of NMR chemical shifts are main objective in this research. We presented a gauge-independent relativistic quantum-chemical method, and higher-order relativistic magnetic term, and developed basis-functions for molecules in strong magnetic field.
Further, we developed a software to calculated accurately and illustrate the electron spin density of diamagnetic molecules in strong magnetic field, incorporated with the generalized unrestricted Hartree-Fock method.
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Report
(3 results)
Research Products
(7 results)
