A converse approach to the calculation of NMR shielding tensors

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]


Published in:
Journal of Chemical Physics, 131, 10, 101101
Year:
2009
ISSN:
0021-9606
Keywords:
Laboratories:




 Record created 2012-06-29, last modified 2018-09-13


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