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Abstract
Self-consistent field and multiconfigurational self-consistent field wave functions are used to analyse NMR shielding constants in the XH4 hydrides, X = C, Si, Ge, Sn and Pb. All relativistic corrections to order α4, where α is the fine structure constant, are included in the evaluation of the perturbation corrections to the non-relativistic shielding constants. Each of the relativistic corrections is compared to the results obtained for group XVI and XVII hydrides and noble-gas atoms. For the heavy nuclei, the computed relativistic corrections can be used to improve the absolute shielding scale.
§Dedicated to Professor Andrzej J. Sadlej on the occasion of his 65th birthday. We are pleased and happy to contribute to this volume; Happy Birthday Andrzej!
Notes
§Dedicated to Professor Andrzej J. Sadlej on the occasion of his 65th birthday. We are pleased and happy to contribute to this volume; Happy Birthday Andrzej!