Relativistic calculation of NMR spectrum parameters
Project/Area Number |
18550003
|
Research Category |
Grant-in-Aid for Scientific Research (C)
|
Allocation Type | Single-year Grants |
Section | 一般 |
Research Field |
Physical chemistry
|
Research Institution | Kitami Institute of Technology |
Principal Investigator |
FUKUI Hiroyuki Kitami Institute of Technology, 工学部, 教授 (30002041)
|
Co-Investigator(Kenkyū-buntansha) |
HUNAKI Munoru 北見工業大学, 工学部, 助教 (90113711)
|
Project Period (FY) |
2006 – 2009
|
Project Status |
Completed (Fiscal Year 2009)
|
Budget Amount *help |
¥3,250,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥450,000)
Fiscal Year 2009: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2008: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2007: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2006: ¥1,300,000 (Direct Cost: ¥1,300,000)
|
Keywords | 量子化学 / NMR / 化学シフト / Dirac方程式 / 相対論的効果 / 小成分消去法 / 2成分方程式 / 大成分 / 小成分 / デカップリング / スピン軌道相互作用 |
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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Report
(6 results)
Research Products
(33 results)