QED effects on NMR spectroscopic parameters

CARLOS A. GIMENEZ; ALEJANDRO MALDONADO; GUSTAVO A. AUCAR

Corrientes

Congreso; REHE 2012; 2012

Comisión organizadora

The two most useful NMR spectroscopic parameters, the nuclear magnetic shielding, σ, and the indirect spin-spin coupling, J, are powerful sensors for getting reliable information on the molecular structure (electronic and geometric), dynamics and functioning in proteins and biomoléculas, DNA-protein interactions, chemical reactivity, quantum computation, etc. Such parameters may also be used as test of new effects like QED effects1, which are supposed to be very small. During the last years new formalisms and calculations including QED on NMR parameters2,3 gave the opportunity to start getting numbers and know how large such effects are. In this communication we shall show recent advances in our studies of QED effects on both NMR spectroscopic parameters, e. g. calculations of the NMR σ and J on rare gas atoms and molecules like XH, YH2, HHgI and HHg(2+)n (n = 2, 3) and (X = I and At, Y = Te and Po). The likely influence of both, electron correlation and relativity on these parameters will also be discussed. [1] P. Pyykkö, Chem. Rev. 112, 371-384 (2012). [2] R. H. Romero and G. A. Aucar, Phys. Rev. A 65, 53411 (2002); Int. J. Molec. Sci. 3, 914 (2002). [3] V. A. Yerokhin, K. Pachucki, Z. Harman and C. H. Keitel, Phys. Rev. A 85, 022512 (2012); Phys. Rev. Lett. 107, 04004 (2011).