{"paper":{"title":"Spin-coupled molecular orbitals: chemical intuition meets quantum chemistry","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["physics.comp-ph","quant-ph"],"primary_cat":"physics.chem-ph","authors_text":"Daniel Marti-Dafcik, David P. Tew, Hugh G. A. Burton, Nicholas Lee","submitted_at":"2024-02-13T23:57:04Z","abstract_excerpt":"Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings, most notably that it fails to correctly describe diradical states and homolytic bond fission. In this contribution, we introduce a generalised MO theory that includes spin-coupled radical states. We show through archetypical examples that when bonds break, the electronic state transitions between a small number of valence configurations, characterised by occup"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2402.08858","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2402.08858/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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"}