self-energy effects on nuclear magnetic resonance parameters within quantum electrodynamics perturbation theory自身能量影响核磁共振在量子电动力学参数微扰理论.pdfVIP

Int. J. Mol. Sci. 2002, 3, 914-930 International Journal of Molecular Sciences ISSN 1422-0067 /ijms/ Self-energy Effects on Nuclear Magnetic Resonance Parameters within Quantum Electrodynamics Perturbation Theory Rodolfo H. Romero and Gustavo A. Aucar Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400) Corrientes, Argentina. Tel. +54 3783 473931 Fax. +54 3783 473930 E-mail: rhromero@.ar; gaa@.ar Received: 22 March 2002 / Accepted: 20 May 2002 / Published: 31 August 2002 Abstract: A theory for the calculation of self-energy corrections to the nuclear mag- netic parameters is given in this paper. It is based on the S-matrix formulation of bound-state quantum electrodynamics (QED). Explicit expressions for the various terms of the S-matrix are given. The interpretation of the self-energy, one- and two- vertex terms and some perspective for possible future developments are discussed. Keywords: NMR parameters; Quantum Electrodynamics; S-matrix theory; Self- energy correction; Dirac-Fock perturbation theory. c 2002 by MDPI, Basel, Switzerland. Reproduction for noncommercial purposes permitted. Int. J. Mol. Sci. 2002, 3 915 1 Introduction Relativistic effects are at the moment starting to be included routinely in calculations of magnetic molecular properties on molecular systems that contain heavy atoms. That is because we are aware of that they are very important in order to predic