Invited lecture: Studying relativistic and QED effects on response properties with polarization propagators. Its application to NMR spectroscopic parameters

AUCAR, GUSTAVO A.

Asis

Conferencia; 13th Conference on REHE:Chemistry and Physics; 2022

Polarization propagators are one the few theoretical tools that are under continuous development to studying atomic and molecular response properties within a relativistic framework [1]. Recently it was found that those propagators can be derived from an appropriate generating functional which is defined making use of the path integral formalism [2]. Furthermore, given that there are some equivalences among the Feynman propagators and the polarization propagators, one can use well-known theoretical tools of high-energy physics in low-energy physics. In this presentation I shall first sketch about the theoretical grounds by which one can introduce both, relativistic and QED effects within the formalism of polarization propagators. Then, the main part of it will treat about some recently developed models to estimate the order of magnitude of those effects on two of the NMR spectroscopic parameters, the nuclear magnetic shieldings and the indirect J-couplings [3, 4].References[1] ?Calculation of NMR and EPR Parameters. Theory and Applications?. Ed. M. Kaupp, M. Bűhl and V. G. Malkin. Chapters 13-15. Wiley-VCH. 2004; ?Relativistic theories of NMR shieldings?. Y. Xiao, W. Liu and J. Autschbach. Chap 21. Handbook of Relativistic Quantum Chemistry. Ed. W. Liu. Springer-Verlag. 2017.[2] G. A. Aucar, Phys. Chem. Chem. Phys. (2014), 16, 4420-4438. [3] K. Kozioł, I. A. Aucar and G. A. Aucar, J. Chem. Phys. (2019), 150, 184301-14.[4] M. T. Colombo Jofré, K. Kozioł, I. A. Aucar, K. Gaul, R. Berger and G. A. Aucar, J. Chem. Phys. Submitted.