{"paper":{"title":"Empirical LCAO parameters for $\\pi$ molecular orbitals in planar organic molecules","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.bio-ph"],"primary_cat":"physics.chem-ph","authors_text":"Constantinos Simserides, George Kalosakas, Laurence Hawke","submitted_at":"2008-08-28T20:01:21Z","abstract_excerpt":"We present a parametrization within a simplified LCAO model (a type of Hueckel model) for the description of $\\pi$ molecular orbitals in organic molecules containing $\\pi$-bonds between carbon, nitrogen, or oxygen atoms with $sp^2$ hybridization, which we show to be quite accurate in predicting the energy of the highest occupied $\\pi$ orbital and the first $\\pi$-$\\pi*$ transition energy for a large set of organic compounds. We provide four empirical parameter values for the diagonal matrix elements of the LCAO description, corresponding to atoms of carbon, nitrogen with one $p_z$ electron, nit"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"0808.3984","kind":"arxiv","version":2},"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/0808.3984/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"}