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Published on: July 5, 2016

Tendencias periódicas en los tensores de acoplamiento de espín-espín nuclear indirecto: cálculos funcionales de

David L Bryce1, Roderick E Wasylishen, Jochen Autschbach

  • 1Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada.

Journal of the American Chemical Society
|April 25, 2002
PubMed
Resumen

Los cálculos relativistas utilizando ZORA-DFT predicen con precisión los tensores de acoplamiento nuclear de espín-espín (J) en halógenos diatómicos. Estos tensores J muestran tendencias lineales con el número atómico, destacando la importancia de los efectos de la órbita de espín para los átomos pesados.

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