{"id":"W2981147801","doi":"10.1080/0144235x.2019.1672987","title":"Beyond Born–Oppenheimer theory for spectroscopic and scattering processes","year":2019,"lang":"en","type":"article","venue":"International Reviews in Physical Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":68,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Diabatic; Ab initio; Chemistry; Born–Oppenheimer approximation; Jahn–Teller effect; Potential energy; Ab initio quantum chemistry methods; Hamiltonian (control theory); Scattering; Quantum chemistry; Triatomic molecule; Vibronic coupling; Quantum mechanics; Computational chemistry; Physics; Molecule; Adiabatic process; Ion","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006135357,0.0001615945,0.0002887449,0.000009397195,0.00002350977,0.00002214309,0.0001873379,0.00001691943,0.0001581023],"category_scores_gemma":[0.00004389408,0.0001417916,0.00007853877,0.00006642895,0.000059793,0.0001286395,0.0001093631,0.000135902,0.00004185986],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003302148,"about_ca_system_score_gemma":0.00001651961,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001553555,"about_ca_topic_score_gemma":8.539939e-8,"domain_scores_codex":[0.9992171,0.000006790838,0.0002005346,0.0003000149,0.0001047625,0.0001708074],"domain_scores_gemma":[0.9994714,0.0001995886,0.0001013333,0.000137873,0.00005391945,0.00003583912],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00009262456,0.0006374015,0.02083551,0.001710776,0.0002509925,7.423058e-7,0.0004034663,0.00007987816,0.8912309,0.04218505,0.0009774531,0.04159524],"study_design_scores_gemma":[0.0006692319,0.00001536665,0.0002144325,0.0003671343,0.00002701164,4.082981e-7,0.00007647264,0.00008876185,0.3725521,0.6001663,0.02549649,0.000326312],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9160215,0.001560107,0.001284346,0.0002916442,0.0001253268,0.0005561318,0.00005142112,0.00002233501,0.08008724],"genre_scores_gemma":[0.9973242,0.00007036116,0.0004790796,0.00006414229,0.000588924,0.0001782001,0.00004263425,0.00001690334,0.00123551],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5579813,"threshold_uncertainty_score":0.5782094,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01073176318076595,"score_gpt":0.3054768286850033,"score_spread":0.2947450655042373,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}