{"id":"https://openalex.org/W2096688872","doi":"https://doi.org/10.1002/jcc.20948","title":"Time\u2010dependent quantum study of the kinetics of the H(2S) + FO(2II) \u2192 OH(2II) + F(2P) reaction","display_name":"Time\u2010dependent quantum study of the kinetics of the H(2S) + FO(2II) \u2192 OH(2II) + F(2P) reaction","publication_year":2008,"publication_date":"2008-03-31","ids":{"openalex":"https://openalex.org/W2096688872","doi":"https://doi.org/10.1002/jcc.20948","mag":"2096688872","pmid":"https://pubmed.ncbi.nlm.nih.gov/18661582"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.20948","doi":"https://doi.org/10.1002/jcc.20948","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.20948","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://hdl.handle.net/11508/55912","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113806608","display_name":"Fahrettin G\u00f6g\u0303tas","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I143396566","display_name":"F\u0131rat University","ror":"https://ror.org/05teb7b63","country_code":"TR","type":"education","lineage":["https://openalex.org/I143396566"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Fahrettin Gogtas","raw_affiliation_strings":["Department of Physics, Faculty Science and Arts, Firat University, Elazig, Turkey. fgogtas@firat.edu.tr","Department of Physics, Faculty Science and Arts, Firat University, Elazig\u0303, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Faculty Science and Arts, Firat University, Elazig, Turkey. fgogtas@firat.edu.tr","institution_ids":["https://openalex.org/I143396566"]},{"raw_affiliation_string":"Department of Physics, Faculty Science and Arts, Firat University, Elazig\u0303, Turkey","institution_ids":["https://openalex.org/I143396566"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5113806608"],"corresponding_institution_ids":["https://openalex.org/I143396566"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":1.3546,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.80191539,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"29","issue":"12","first_page":"1889","last_page":"1894"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8192999958992004,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8192999958992004,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.1298999935388565,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.009399999864399433,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/reaction-kinetics","display_name":"reaction kinetics","score":0.5350000262260437},{"id":"https://openalex.org/keywords/wave-packet-dynamics","display_name":"wave packet dynamics","score":0.6460000276565552},{"id":"https://openalex.org/keywords/adiabatic-potential-energy-surface","display_name":"adiabatic potential energy surface","score":0.8859999775886536},{"id":"https://openalex.org/keywords/triplet-state","display_name":"triplet state","score":0.5669999718666077},{"id":"https://openalex.org/keywords/state-to-state-reaction-probabilities","display_name":"state-to-state reaction probabilities","score":0.9700000286102295},{"id":"https://openalex.org/keywords/capture-model","display_name":"capture model","score":0.9559999704360962},{"id":"https://openalex.org/keywords/integral-cross-sections","display_name":"integral cross sections","score":0.9010000228881836},{"id":"https://openalex.org/keywords/temperature-dependence","display_name":"temperature dependence","score":0.8320000171661377},{"id":"https://openalex.org/keywords/time-dependent-quantum-dynamics","display_name":"time-dependent quantum dynamics","score":0.5080000162124634}],"concepts":[{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.6939104199409485},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.6686981320381165},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.5993218421936035},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5892972946166992},{"id":"https://openalex.org/C155675718","wikidata":"https://www.wikidata.org/wiki/Q161254","display_name":"Angular momentum","level":2,"score":0.5799341201782227},{"id":"https://openalex.org/C45193367","wikidata":"https://www.wikidata.org/wiki/Q1141095","display_name":"Total angular momentum quantum number","level":3,"score":0.5247650146484375},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.47749966382980347},{"id":"https://openalex.org/C106978608","wikidata":"https://www.wikidata.org/wiki/Q1412691","display_name":"Wave packet","level":2,"score":0.4733816683292389},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.46793195605278015},{"id":"https://openalex.org/C36663273","wikidata":"https://www.wikidata.org/wiki/Q209082","display_name":"Chemical kinetics","level":3,"score":0.45993614196777344},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4388267695903778},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.4291527271270752},{"id":"https://openalex.org/C175113610","wikidata":"https://www.wikidata.org/wiki/Q3394849","display_name":"Reaction rate","level":3,"score":0.42323756217956543},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.3301520347595215},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.26782670617103577},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.21144956350326538},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.12969017028808594},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.08879229426383972},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1002/jcc.20948","doi":"https://doi.org/10.1002/jcc.20948","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.20948","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:18661582","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18661582","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computational chemistry","raw_type":"Journal Article"},{"id":"pmh:dc5c13e6-a987-48f8-91a0-45e506cd68a5","doi":null,"is_oa":false,"landing_page_url":"https://avesis.aybu.edu.tr/publication/details/dc5c13e6-a987-48f8-91a0-45e506cd68a5/oai","pdf_url":null,"source":{"id":"https://openalex.org/S7407055213","display_name":"AYBU AVESIS","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:openaccess.firat.edu.tr:11508/55912","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/11508/55912","pdf_url":null,"source":{"id":"https://openalex.org/S4377196733","display_name":"DSpace - FIRAT (F\u0131rat University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I143396566","host_organization_name":"F\u0131rat University","host_organization_lineage":["https://openalex.org/I143396566"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":{"id":"pmh:oai:openaccess.firat.edu.tr:11508/55912","doi":null,"is_oa":true,"landing_page_url":"https://hdl.handle.net/11508/55912","pdf_url":null,"source":{"id":"https://openalex.org/S4377196733","display_name":"DSpace - FIRAT (F\u0131rat University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I143396566","host_organization_name":"F\u0131rat University","host_organization_lineage":["https://openalex.org/I143396566"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1484174795","https://openalex.org/W1614700491","https://openalex.org/W1667183492","https://openalex.org/W1678391949","https://openalex.org/W1977113100","https://openalex.org/W1985915547","https://openalex.org/W1988372536","https://openalex.org/W1993077801","https://openalex.org/W2004014872","https://openalex.org/W2007363807","https://openalex.org/W2021902685","https://openalex.org/W2022671872","https://openalex.org/W2028634886","https://openalex.org/W2058120086","https://openalex.org/W2067147329","https://openalex.org/W2069006374","https://openalex.org/W2069195510","https://openalex.org/W2074190426","https://openalex.org/W2075053313","https://openalex.org/W2082647258","https://openalex.org/W2083164935","https://openalex.org/W2087098863","https://openalex.org/W2110781515","https://openalex.org/W2111459669"],"related_works":["https://openalex.org/W2021587359","https://openalex.org/W2001155067","https://openalex.org/W2054305425","https://openalex.org/W2000767020","https://openalex.org/W7095211460","https://openalex.org/W2052943558","https://openalex.org/W1992747849","https://openalex.org/W2769981269","https://openalex.org/W2141941078","https://openalex.org/W2054589982"],"abstract_inverted_index":{"Quantum":[0],"mechanical":[1],"wave":[2],"packet":[3],"calculations":[4,84],"are":[5,92,114],"carried":[6],"out":[7],"for":[8,36,48],"the":[9,19,25,56,71,87,109,117],"H((2)S)":[10],"+":[11,15],"FO((2)II)":[12],"-->":[13],"OH((2)II)":[14],"F((2)P)":[16],"reaction":[17,34,90,99],"on":[18,66],"adiabatic":[20],"potential":[21],"energy":[22],"surface":[23],"of":[24],"ground":[26],"(3)A''":[27],"triplet":[28],"state.":[29],"The":[30,46,83,98],"state-to-state":[31],"and":[32,75,108],"state-to-all":[33],"probabilities":[35,47,91],"total":[37],"angular":[38],"momentum":[39],"J":[40,49,57],"=":[41,58],"0":[42,51,59],"have":[43,52,80],"been":[44,53,81],"calculated.":[45,82],">":[50],"estimated":[54],"from":[55],"results":[60],"by":[61,94],"using":[62],"J-shifting":[63],"approximation":[64],"based":[65],"a":[67],"capture":[68],"model.":[69],"Then,":[70],"integral":[72],"cross":[73,100],"sections":[74],"initial":[76,88,110],"state-selected":[77,89,111],"rate":[78,112],"constants":[79,113],"show":[85],"that":[86],"dominated":[93],"many":[95],"sharp":[96,106],"peaks.":[97],"section":[101],"does":[102],"not":[103],"manifest":[104],"any":[105],"oscillations":[107],"sensitive":[115],"to":[116],"temperature.":[118]},"counts_by_year":[{"year":2018,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}
