Theoretical developments and applications of polarization propagators

AUCAR, GUSTAVO A.; MALDONADO, ALEJANDRO F.; MONTERO, MARCOS D. A.; SANTA CRUZ, TERESITA

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JOHN WILEY & SONS INC

Año: 2019 vol. 119

0020-7608

The Argentinian studies of response properties by applying polarization propagators started more than 35 years ago. It began when the research group led by Professor Ruben Contreras in Buenos Aires started to apply it to the study of NMR spectroscopic parameters on top of semiempirical methods. Novel theoretical developments and its successful early applications make that this group quickly grew up with students from different regions of Argentina. In this review, we shall expose some Argentinian developments of that formalism, including its extension to the relativistic regime and also its latest formal development, which shows how can it be derived from the more fundamental path integral formalism. The interpretative power and the analysis of different electronic effects, that influence the NMR spectroscopic parameters, will be shown with few selected examples. They include molecules with light and heavy atoms, and also hydrogen-bonded systems. Novel results and analysis of earlier and latest developments will also be given. One of the main advantages of the formalism of polarization propagators is its flexibility for being applied in both regimes, relativistic and nonrelativistic in the same manner. One can go from one to the other framework, by only scaling the velocity of light.