Polarization propagators: A powerful theoretical tool for a deeper understanding of NMR spectroscopic parameters

Gustavo A. Aucar, Rodolfo H. Romero, Alejandro F. Maldonado
  • International Reviews in Physical Chemistry, January 2010, Taylor & Francis
  • DOI: 10.1080/01442350903432865

A powerful theoretical tool: polarization propagators

What is it about?

The analysis of the origin of molecular properties can be based on different theoretical quantum mechanical formalisms. The most usual one is that of wave functions and lastly that of DFT. Polarization propagators, PP, are among the most accurate. It gives new insights on the way one can understand what is in the basement of any molecular response property. We explain the basics of PP and show few outstanding applications within both regimes, relativistic and non relativistic.

Why is it important?

Polarization propagators is among the most promising for explaining the behaviour of molecular properties within both regimes, relativistic and NR. One start from the same formal expressions and apply them to the analysis and calculation of that properties. Then one can go back and forth from any of both regimes. One can also include QED effects. We can explain the origin of the sign of J-couplings and the origin of Karplus rule: entanglement.

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http://dx.doi.org/10.1080/01442350903432865

The following have contributed to this page: Gustavo Adolfo Aucar

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