{"paper":{"title":"Calculation of NMR Shielding in Paramagnetic Molecules: Roadmap and Magnetic Couplings","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Ji\\v{r}\\'i Mare\\v{s}, Juha Vaara, Syed Awais Rouf","submitted_at":"2015-03-20T10:56:00Z","abstract_excerpt":"We present a simple derivation of the nuclear shielding in paramagnetic molecules, extendable to strong spin-orbit coupling cases of relevance to lanthanides and actinides, as well as encompassing contributions from excited multiplets. While our general formulation does not need electron paramagnetic resonance parameters, using them a simple and practical expression is obtained for the special case of the zero-field-split ground-state manifold, including magnetic (Zeeman and hyperfine) couplings between the sublevels. The latter method is implemented computationally and applied in the context "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1503.06039","kind":"arxiv","version":3},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}