{"paper":{"title":"An Effective Hamiltonian for Symmetric Diarylmethanes from a Series of Analogous Quantum Chemical Models","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["quant-ph"],"primary_cat":"physics.chem-ph","authors_text":"Ross H. McKenzie, Seth Olsen","submitted_at":"2012-03-26T05:07:47Z","abstract_excerpt":"We propose a single effective Hamiltonian to describe the low-energy electronic structure of a series of symmetric cationic diarylmethanes, which are all bridge-substituted derivatives of Michler's Hydrol Blue. Three-state diabatic Hamiltonians for the dyes are calculated using four-electron three-orbital state-averaged complete active space self-consistent field and multi-state multi-reference perturbation theory models. The approach takes advantage of an isolobal analogy that can be established between the orbitals spanning the active spaces of the different substituted dyes. The solutions o"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1203.5580","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":""},"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"}