{"doi":"10.1039/d2cp04854j","title":"Electron nuclear dynamics of time-dependent symmetry breaking in H <sup>+</sup> + H <sub>2</sub> O at <i>E</i> <sub>Lab</sub> = 28.5–200.0 eV: a prototype for ion cancer therapy reactions","abstract":"interventions. Simulations starting from symmetry-conforming states preserve the symmetry features during dynamics, whereas simulations starting from symmetry-broken states display an upsurge of symmetry breaking once the reactants collide. Present simulations predict three types of reactions: (I) projectile scattering, (II) hydrogen substitution, and (III) water radiolysis into H + OH and 2H + O fragments. Remarkably, symmetry breaking considerably increases the extent of the target-to-projectile electron transfers (ETs) occurring during the above reactions. Then, with symmetry breaking, 1-ET differential and integral cross sections increase in value, whereas 0-ET differential cross sections and primary rainbow scattering angles decrease. More importantly, END properties calculated from symmetry-breaking simulations exhibit better agreement with the experimental data. Notably, END 1-ET integral cross sections with symmetry breaking compare better with their experimental counterparts than 1-ET integral cross sections from high-level close-coupling calculations; moreover, END validates an undetected rainbow scattering peak inferred from the experimental data. A discussion of our symmetry-breaking procedure in the context of Fukutome's analysis of HF symmetry breaking is also presented.","journal":"Physical Chemistry Chemical Physics","year":2022,"id":287100,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":4,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9497,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2022-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":966783,"name":"Hyunsik Kim","orcid":"0000-0002-7103-983X","position":1,"is_corresponding":false},{"id":785113,"name":"Eivson D. Silva","orcid":"0000-0001-5566-3336","position":2,"is_corresponding":false},{"id":966784,"name":"Daniel Pimbi","orcid":"0000-0002-5933-203X","position":3,"is_corresponding":false},{"id":517853,"name":"Jorge A. Morales","orcid":"0000-0003-0411-5481","position":4,"is_corresponding":false},{"id":966782,"name":"Juan Carlos Miñano Dominguez","orcid":"0000-0002-4281-4198","position":0,"is_corresponding":true}],"reference_count":33,"raw_metadata":null,"created_at":"2026-07-19T00:29:56.781756Z","pmid":"36545768","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}