{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2018:QKXVA2L74TLOGBI5EZQIJAWMC2","short_pith_number":"pith:QKXVA2L7","schema_version":"1.0","canonical_sha256":"82af50697fe4d6e3051d26608482cc168d4c525f9b3f82a1b56541769f75a5c2","source":{"kind":"arxiv","id":"1812.04400","version":1},"attestation_state":"computed","paper":{"title":"On-the-fly ab initio semiclassical evaluation of absorption spectra of polyatomic molecules beyond the Condon approximation","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Aur\\'elien Patoz, Ji\\v{r}\\'i Van\\'i\\v{c}ek, Tomislav Begu\\v{s}i\\'c","submitted_at":"2018-12-11T14:02:25Z","abstract_excerpt":"To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg-Teller contribution due to the dependence of the electronic transition dipole moment on nuclear coordinates. The extended thawed Gaussian approximation is tested on electronic absorption spectra of phenyl radical and benzene: Calculated spectra reproduce experimental data and are much more accurate than standard global harmonic approaches, confirming the significance of anharmonicity. Moreover, the extended method provides a tool to quantify"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1812.04400","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2018-12-11T14:02:25Z","cross_cats_sorted":["physics.comp-ph"],"title_canon_sha256":"af6e59da130865873a4c366842464814c18acbe2fac12d4c2225479d95cb2a4b","abstract_canon_sha256":"e51cf350524779c84eab5666b799807112d6072dd77dc3ef2980d9197770dd15"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-17T23:58:32.292870Z","signature_b64":"gUdaDu14BMxXsVT/k+3e5n3BH5QePfPP/xYesb3lApJyqZGSey7cKrNMiulUE11n60pMiwfOLT4adDhtpeJiDw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"82af50697fe4d6e3051d26608482cc168d4c525f9b3f82a1b56541769f75a5c2","last_reissued_at":"2026-05-17T23:58:32.292297Z","signature_status":"signed_v1","first_computed_at":"2026-05-17T23:58:32.292297Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"On-the-fly ab initio semiclassical evaluation of absorption spectra of polyatomic molecules beyond the Condon approximation","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Aur\\'elien Patoz, Ji\\v{r}\\'i Van\\'i\\v{c}ek, Tomislav Begu\\v{s}i\\'c","submitted_at":"2018-12-11T14:02:25Z","abstract_excerpt":"To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg-Teller contribution due to the dependence of the electronic transition dipole moment on nuclear coordinates. The extended thawed Gaussian approximation is tested on electronic absorption spectra of phenyl radical and benzene: Calculated spectra reproduce experimental data and are much more accurate than standard global harmonic approaches, confirming the significance of anharmonicity. Moreover, the extended method provides a tool to quantify"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1812.04400","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"},"aliases":[{"alias_kind":"arxiv","alias_value":"1812.04400","created_at":"2026-05-17T23:58:32.292399+00:00"},{"alias_kind":"arxiv_version","alias_value":"1812.04400v1","created_at":"2026-05-17T23:58:32.292399+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1812.04400","created_at":"2026-05-17T23:58:32.292399+00:00"},{"alias_kind":"pith_short_12","alias_value":"QKXVA2L74TLO","created_at":"2026-05-18T12:32:46.962924+00:00"},{"alias_kind":"pith_short_16","alias_value":"QKXVA2L74TLOGBI5","created_at":"2026-05-18T12:32:46.962924+00:00"},{"alias_kind":"pith_short_8","alias_value":"QKXVA2L7","created_at":"2026-05-18T12:32:46.962924+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2","json":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2.json","graph_json":"https://pith.science/api/pith-number/QKXVA2L74TLOGBI5EZQIJAWMC2/graph.json","events_json":"https://pith.science/api/pith-number/QKXVA2L74TLOGBI5EZQIJAWMC2/events.json","paper":"https://pith.science/paper/QKXVA2L7"},"agent_actions":{"view_html":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2","download_json":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2.json","view_paper":"https://pith.science/paper/QKXVA2L7","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1812.04400&json=true","fetch_graph":"https://pith.science/api/pith-number/QKXVA2L74TLOGBI5EZQIJAWMC2/graph.json","fetch_events":"https://pith.science/api/pith-number/QKXVA2L74TLOGBI5EZQIJAWMC2/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2/action/timestamp_anchor","attest_storage":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2/action/storage_attestation","attest_author":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2/action/author_attestation","sign_citation":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2/action/citation_signature","submit_replication":"https://pith.science/pith/QKXVA2L74TLOGBI5EZQIJAWMC2/action/replication_record"}},"created_at":"2026-05-17T23:58:32.292399+00:00","updated_at":"2026-05-17T23:58:32.292399+00:00"}