{"paper":{"title":"Predicting Accurate X-ray Absorption Spectra for CN$^+$, CN, and CN$^-$: Insights from Multiconfigurational and Density Functional Simulations","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":["astro-ph.HE","physics.atm-clus","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Guoyan Ge, Jinyu Li, Junxiang Zuo, Lu Zhang, Minrui Wei, Sheng-Yu Wang, Weijie Hua","submitted_at":"2024-12-26T05:27:06Z","abstract_excerpt":"High-resolution X-ray spectroscopy is an essential tool in X-ray astronomy, enabling detailed studies of celestial objects and their physical and chemical properties. However, comprehensive mapping of high-resolution X-ray spectra for even simple interstellar and circumstellar molecules is still lacking. In this study, we conducted systematic quantum chemical simulations to predict the C1s X-ray absorption spectra of CN$^+$, CN, and CN$^-$. Our findings provide valuable references for both X-ray astronomy and laboratory studies. We assigned the first electronic peak of CN$^+$ and CN to C1s $\\r"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2412.19065","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/2412.19065/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"}