{"id":"W2221139552","doi":"10.1063/1.4937138","title":"Non-adiabatic couplings and dynamics in proton transfer reactions of Hn+ systems: Application to H2+H2+→H+H3+ collisions","year":2015,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"European Research Council; European Commission; Ministerio de Economía y Competitividad; University of Ontario Institute of Technology","keywords":"Adiabatic process; Physics; Excitation; Atomic physics; Diatomic molecule; Adiabatic theorem; Configuration interaction; Formalism (music); Ab initio quantum chemistry methods; Ab initio; Molecule; Quantum mechanics; Excited state","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002202062,0.0004074294,0.0002261955,0.0003178959,0.0003199342,0.0002736481,0.0007438574,0.0003808766,0.001603648],"category_scores_gemma":[0.000599419,0.0001906406,0.0002697043,0.0005569588,0.0003387618,0.0003368964,0.000433759,0.0004279776,0.000180458],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005236162,"about_ca_system_score_gemma":0.0002450644,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002728314,"about_ca_topic_score_gemma":0.001412815,"domain_scores_codex":[0.9999417,0.00001958646,0.000002177416,0.000009473167,0.00001677575,0.00001026052],"domain_scores_gemma":[0.9997817,0.0001188634,0.00003561582,0.00002115318,0.00002192654,0.00002080295],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001567633,0.0001421165,0.00372477,0.0003722048,0.00008811323,0.0007654451,0.0005682145,0.8484555,0.0695691,0.04726493,0.0005459866,0.02834687],"study_design_scores_gemma":[0.000009888956,0.00004031592,0.00156247,0.000006155166,0.000007205375,0.0001000812,0.00004531972,0.9826803,0.01083243,0.004045145,0.0006554735,0.00001521229],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8730355,0.001800181,0.1108274,0.0001813865,0.00004603926,0.00007659878,0.0002131792,0.0004071486,0.01341261],"genre_scores_gemma":[0.9902581,0.0004760181,0.007505801,0.00001381405,0.00001095561,0.00002417326,0.00006542334,0.00003909484,0.001606649],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002728314,"threshold_uncertainty_score":0.005424917,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01265690323970466,"score_gpt":0.265871695104624,"score_spread":0.2532147918649194,"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."}}