2009 Fiscal Year Final Research Report
Relativistic calculation of NMR spectrum parameters
| Project/Area Number |
18550003
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Kitami Institute of Technology |
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Principal Investigator |
FUKUI Hiroyuki Kitami Institute of Technology, 工学部, 教授 (30002041)
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| Co-Investigator(Kenkyū-buntansha) |
HUNAKI Munoru (90113711)
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| Project Period (FY) |
2006 – 2009
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| Keywords | 量子化学 / NMR / 化学シフト / Dirac方程式 / 相対論的効果 |
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| Research Abstract |
A solution for the Dirac equation has a form of 4x1 column vector and called a four-component spinor. There are two methods for solving the Dirac equation. One of them is the two component method in which the lower 2 components are eliminated using the upper 2 components. The other one is the four component method in which the four components are calculated simultaneously. In the research, both the two methods are used to evaluate the relativistic effects on NMR parameters.
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