期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3216028
关键词
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资金
- NSF [DMR-0549198]
- ONR [N00014-07-1-1095]
- DOE/SciDAC
- MITEI/ENI
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect to the application of a microscopic, localized magnetic dipole. The approach is simple, general, and can be applied to either isolated or periodic systems. Calculated results for simple hydrocarbons, crystalline diamond, and liquid water show very good agreement with established methods and experimental results. (C) 2009 American Institute of Physics. [doi:10.1063/1.3216028]
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