{"doi":"10.1021/acs.jpca.4c03709","title":"Electron Nuclear Dynamics of H<sup>+</sup> + C<sub>2</sub>H<sub>2</sub> at E<sub>Lab</sub> = 30, 200, and 450 eV","abstract":"We present a complete simplest-level electron nuclear dynamics (SLEND) investigation of H + + C 2 H 2 at collision energies E Lab = 30, 200, and 450 eV. This reaction is relevant in astrophysics and provides a computationally feasible prototype for proton cancer therapy reactions. SLEND is a time-dependent, variational, direct, and nonadiabatic method that adopts a classical-mechanics description for the nuclei and a Thouless single-determinantal wave function for the electrons. We perform this study with our code PACE, which incorporates the One Electron Direct/Electron Repulsion Direct (OED/ERD) atomic integrals package developed by the Bartlett group. Current SLEND simulations with the 6-31G** basis set involves 2,646 trajectory calculations from 9 nonredundant, symmetry-inequivalent projectile-target orientations. For H + + C 2 H 2 at E Lab = 30 eV, SLEND/6-31G** simulations predict one simple scattering process, and three reactive ones: C 2 H 2 hydrogen substitution, C 2 H 2 fragmentation into two CH moieties, and C 2 H 2 fragmentation into CHC and H moieties, respectively. We reveal and analyze the mechanisms of these processes through computer animations; this valuable chemical information is inaccessible by experiments. The SLEND/6-31G** scattering angle functions exhibit primary and secondary rainbow scattering features that vary with the projectile-target orientations and collision energies. SLEND/6-31G** predicts 1-electron-transfer (1-ET) integral cross sections at E Lab = 30, 200, and 450 eV in good agreement with their experimental counterparts. SLEND/6-31-G** predicts 1-ET differential cross sections (DCSs) at E Lab = 30 eV that agree well with their experimental counterparts over all the measured scattering angles. In addition, SLEND/6-31G** predicts 0-ET DCSs at E Lab = 30 eV that agree well with their experimental counterparts at low scattering angles, but less satisfactorily at higher ones. Remarkably, both the 0- and 1-ET DCSs from SLEND/6-31G** exhibit distinct primary rainbow scattering signatures in excellent agreement with their experimentally inferred counterparts. Furthermore, both SLEND/6-31G** and the experiment indicate that the primary rainbow scattering angles from the 0- and 1-ET DCSs are identical (an unusual fact in proton-molecule collisions). Through these rainbow scattering predictions, SLEND has also validated a procedure to extract primary rainbow angles from structureless DCSs. We analyze the obtained theoretical results in comparison with available experimental data and discuss forthcoming developments in the SLEND method.","journal":"The Journal of Physical Chemistry A","year":2024,"id":473715,"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":1,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9468,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2024-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":785113,"name":"Eivson D. Silva","orcid":"0000-0001-5566-3336","position":1,"is_corresponding":false},{"id":966784,"name":"Daniel Pimbi","orcid":"0000-0002-5933-203X","position":2,"is_corresponding":false},{"id":517853,"name":"Jorge A. Morales","orcid":"0000-0003-0411-5481","position":3,"is_corresponding":false},{"id":966782,"name":"Juan Carlos Miñano Dominguez","orcid":"0000-0002-4281-4198","position":0,"is_corresponding":true}],"reference_count":48,"raw_metadata":null,"created_at":"2026-07-19T02:06:04.967429Z","pmid":"39052312","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":[]}