{"doi":"10.1002/qua.560410304","title":"Theoretical prediction of ionization potential, electron affinity, and electronic spectrum of the S<sub>2</sub>N radical","abstract":"<jats:title>Abstract</jats:title><jats:p>Ab initio <jats:sc>MRD</jats:sc>–<jats:sc>CI</jats:sc> calculations using a basis set of near Hartree–Fock quality have been carried out to calculate the ground‐state electronic structure of S<jats:sub>2</jats:sub>N<jats:sup>+</jats:sup>, S<jats:sub>2</jats:sub>N, and S<jats:sub>2</jats:sub>N<jats:sup>−</jats:sup> and the ionization potential, electron affinity, and vertical electronic spectrum of S<jats:sub>2</jats:sub>N. At the highest level of theory (estimated full <jats:sc>CI</jats:sc> or <jats:sc>FCI</jats:sc>), S<jats:sub>2</jats:sub>N<jats:sup>+</jats:sup> is predicted to have a linear structure with <jats:italic>r</jats:italic>(<jats:italic>N</jats:italic><jats:italic>S</jats:italic>) = 1.51 Å. For S<jats:sub>2</jats:sub>N and S<jats:sub>2</jats:sub>N<jats:sup>−</jats:sup>, the minimum in energy at the <jats:sc>FCI</jats:sc> level corresponds to a quasi‐linear [with a barrier height to linearity of about 2.0 kcal mol<jats:sup>−1</jats:sup>, <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/nueq001.gif\" xlink:title=\"equation image\" />] and a bent structure <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"graphic/nueq002.gif\" xlink:title=\"equation image\" />, respectively. The adiabatic/vertical ionization potential and electron affinity of S<jats:sub>2</jats:sub>N are predicted to be 7.26/7.82 and 1.60/0.79 eV, respectively. Of the several electronic transitions in S<jats:sub>2</jats:sub>N considered, the ones with the excitation energy of 1.87 eV (<jats:italic>X</jats:italic><jats:sup>2</jats:sup> <jats:italic>A</jats:italic><jats:sub>1</jats:sub> → <jats:sup>2</jats:sup><jats:italic>B</jats:italic><jats:sub>2</jats:sub>) and 2.87 eV (<jats:italic>X</jats:italic><jats:sup>2</jats:sup><jats:italic>A</jats:italic><jats:sub>1</jats:sub> → <jats:sup>2</jats:sup><jats:italic>B</jats:italic><jats:sub>2</jats:sub>) are somewhat intense (ƒ = 0.005 and 0.002) and likely to be observed.</jats:p>","journal":"International Journal of Quantum Chemistry","year":1992,"id":44118,"datarank":0.6793594002683827,"base_score":2.4849066497880004,"endowment":2.4849066497880004,"self_citation_contribution":0.37273599746820013,"citation_network_contribution":0.3066234028001825,"self_endowment_contribution":0.37273599746820013,"citer_contribution":0.3066234028001825,"corpus_percentile":null,"corpus_rank":null,"citation_count":11,"citer_count":10,"citers_with_citation_signal":4,"citers_with_endowment":4,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":208255,"name":"S. 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