{"id":"https://openalex.org/W2017506316","doi":"https://doi.org/10.1063/1.444862","title":"Dynamical study of nonadiabatic unimolecular reactions: The conical intersection between the B\u0303 2B2 and A\u0303 2A1 states of H2O+","display_name":"Dynamical study of nonadiabatic unimolecular reactions: The conical intersection between the B\u0303 2B2 and A\u0303 2A1 states of H2O+","publication_year":1983,"publication_date":"1983-02-01","ids":{"openalex":"https://openalex.org/W2017506316","doi":"https://doi.org/10.1063/1.444862","mag":"2017506316"},"language":"en","primary_location":{"id":"doi:10.1063/1.444862","doi":"https://doi.org/10.1063/1.444862","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.444862","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://orbi.uliege.be/handle/2268/3606","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051431078","display_name":"D. Dehareng","orcid":"https://orcid.org/0000-0002-2188-6651","observed_orcids":["https://orcid.org/0000-0002-2188-6651"]},"institutions":[{"id":"https://openalex.org/I157674565","display_name":"University of Li\u00e8ge","ror":"https://ror.org/00afp2z80","country_code":"BE","type":"education","lineage":["https://openalex.org/I157674565"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Dominique Dehareng","raw_affiliation_strings":["D\u00e9partement de Chimie, Universit\u00e9 de Li\u00e8ge, Sart\u2013Tilman, B 4000 Li\u00e9ge 1, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"D\u00e9partement de Chimie, Universit\u00e9 de Li\u00e8ge, Sart\u2013Tilman, B 4000 Li\u00e9ge 1, Belgium","institution_ids":["https://openalex.org/I157674565"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045246734","display_name":"Xavier Chapuisat","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I102197404","display_name":"Universit\u00e9 Paris-Sud","ror":"https://ror.org/028rypz17","country_code":"FR","type":"education","lineage":["https://openalex.org/I102197404","https://openalex.org/I277688954"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Xavier Chapuisat","raw_affiliation_strings":["Laboratoire de Chimie Th\u00e9orique (CNRS-ERA 549), B\u00e2t. 490, Universit\u00e9 de Paris-Sud, F-91405 Orsay C\u00e9dex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Th\u00e9orique (CNRS-ERA 549), B\u00e2t. 490, Universit\u00e9 de Paris-Sud, F-91405 Orsay C\u00e9dex, France","institution_ids":["https://openalex.org/I102197404","https://openalex.org/I1294671590","https://openalex.org/I4210098902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063616382","display_name":"J. C. Lorquet","orcid":"https://orcid.org/0000-0001-5402-548X","observed_orcids":["https://orcid.org/0000-0001-5402-548X"]},"institutions":[{"id":"https://openalex.org/I157674565","display_name":"University of Li\u00e8ge","ror":"https://ror.org/00afp2z80","country_code":"BE","type":"education","lineage":["https://openalex.org/I157674565"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Jean-Claude Lorquet","raw_affiliation_strings":["D\u00e9partement de Chimie, Universit\u00e9 de Li\u00e8ge, Sart\u2013Tilman, B 4000 Li\u00e8ge 1, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"D\u00e9partement de Chimie, Universit\u00e9 de Li\u00e8ge, Sart\u2013Tilman, B 4000 Li\u00e8ge 1, Belgium","institution_ids":["https://openalex.org/I157674565"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016103169","display_name":"C. Galloy","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I157674565","display_name":"University of Li\u00e8ge","ror":"https://ror.org/00afp2z80","country_code":"BE","type":"education","lineage":["https://openalex.org/I157674565"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Claudine Galloy","raw_affiliation_strings":["D\u00e9partement de Chimie, Universit\u00e9 de Li\u00e8ge, Sart\u2013Tilman, B 4000 Li\u00e8ge 1, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"D\u00e9partement de Chimie, Universit\u00e9 de Li\u00e8ge, Sart\u2013Tilman, B 4000 Li\u00e8ge 1, Belgium","institution_ids":["https://openalex.org/I157674565"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108272997","display_name":"Gheorghe Ra\u015feev","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I157674565","display_name":"University of Li\u00e8ge","ror":"https://ror.org/00afp2z80","country_code":"BE","type":"education","lineage":["https://openalex.org/I157674565"]}],"countries":["BE"],"is_corresponding":false,"raw_author_name":"Gheorghe Raseev","raw_affiliation_strings":["D\u00e9partement de Chimie, Universit\u00e9 de Li\u00e8ge, Sart\u2013Tilman, B 4000 Li\u00e8ge 1, Belgium"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"D\u00e9partement de Chimie, Universit\u00e9 de Li\u00e8ge, Sart\u2013Tilman, B 4000 Li\u00e8ge 1, Belgium","institution_ids":["https://openalex.org/I157674565"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":6.2641,"has_fulltext":false,"cited_by_count":82,"citation_normalized_percentile":{"value":0.9752468,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"78","issue":"3","first_page":"1246","last_page":"1264"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.6157000064849854,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.6157000064849854,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.1316000074148178,"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":0.09000000357627869,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/water","display_name":"water","score":0.7400000095367432},{"id":"https://openalex.org/keywords/conical-intersections","display_name":"conical intersections","score":0.8809999823570251},{"id":"https://openalex.org/keywords/diabatic-representation","display_name":"diabatic representation","score":0.8560000061988831},{"id":"https://openalex.org/keywords/landau-zener-model","display_name":"Landau-Zener model","score":0.8809999823570251},{"id":"https://openalex.org/keywords/classical-trajectory-calculations","display_name":"classical trajectory calculations","score":0.7770000100135803},{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.5839999914169312},{"id":"https://openalex.org/keywords/photoionization","display_name":"photoionization","score":0.35100001096725464}],"concepts":[{"id":"https://openalex.org/C24857813","wikidata":"https://www.wikidata.org/wiki/Q3153596","display_name":"Conical intersection","level":3,"score":0.8912472724914551},{"id":"https://openalex.org/C115852967","wikidata":"https://www.wikidata.org/wiki/Q1207934","display_name":"Diabatic","level":3,"score":0.8483304977416992},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.5744824409484863},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.552724301815033},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5523746609687805},{"id":"https://openalex.org/C160172526","wikidata":"https://www.wikidata.org/wiki/Q2607202","display_name":"Vibronic coupling","level":3,"score":0.5422528386116028},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.5228515267372131},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4886961281299591},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4824827015399933},{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.47345608472824097},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.4473697543144226},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.4356623589992523},{"id":"https://openalex.org/C124961601","wikidata":"https://www.wikidata.org/wiki/Q2518149","display_name":"Conical surface","level":2,"score":0.4303652346134186},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.355167031288147},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.17059999704360962},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.14893636107444763},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/1.444862","doi":"https://doi.org/10.1063/1.444862","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.444862","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmh:oai:orbi.ulg.ac.be:2268/3606","doi":null,"is_oa":true,"landing_page_url":"https://orbi.uliege.be/handle/2268/3606","pdf_url":null,"source":{"id":"https://openalex.org/S4306400651","display_name":"Open Repository and Bibliography (University of Li\u00e8ge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I157674565","host_organization_name":"University of Li\u00e8ge","host_organization_lineage":["https://openalex.org/I157674565"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Physics, 78 (3), 1246-1264 (1983-02-01)","raw_type":"http://purl.org/coar/resource_type/c_6501"}],"best_oa_location":{"id":"pmh:oai:orbi.ulg.ac.be:2268/3606","doi":null,"is_oa":true,"landing_page_url":"https://orbi.uliege.be/handle/2268/3606","pdf_url":null,"source":{"id":"https://openalex.org/S4306400651","display_name":"Open Repository and Bibliography (University of Li\u00e8ge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I157674565","host_organization_name":"University of Li\u00e8ge","host_organization_lineage":["https://openalex.org/I157674565"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Physics, 78 (3), 1246-1264 (1983-02-01)","raw_type":"http://purl.org/coar/resource_type/c_6501"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W38996511","https://openalex.org/W567854865","https://openalex.org/W594039066","https://openalex.org/W631674672","https://openalex.org/W1670420003","https://openalex.org/W1966414383","https://openalex.org/W1966876839","https://openalex.org/W1968121361","https://openalex.org/W1981911515","https://openalex.org/W1983726219","https://openalex.org/W1985227078","https://openalex.org/W1992711714","https://openalex.org/W1997532563","https://openalex.org/W2003768803","https://openalex.org/W2004438530","https://openalex.org/W2006705633","https://openalex.org/W2008618976","https://openalex.org/W2011447893","https://openalex.org/W2013432066","https://openalex.org/W2014208555","https://openalex.org/W2017001763","https://openalex.org/W2020630058","https://openalex.org/W2022605543","https://openalex.org/W2022648984","https://openalex.org/W2025357349","https://openalex.org/W2025772714","https://openalex.org/W2031853975","https://openalex.org/W2033215413","https://openalex.org/W2041829971","https://openalex.org/W2042561639","https://openalex.org/W2045203576","https://openalex.org/W2046002177","https://openalex.org/W2048398771","https://openalex.org/W2049346377","https://openalex.org/W2055032509","https://openalex.org/W2057410792","https://openalex.org/W2062340785","https://openalex.org/W2065015198","https://openalex.org/W2074355446","https://openalex.org/W2075213059","https://openalex.org/W2076961986","https://openalex.org/W2078160268","https://openalex.org/W2085088834","https://openalex.org/W2092363784","https://openalex.org/W2092391430","https://openalex.org/W2094550264","https://openalex.org/W2134850149","https://openalex.org/W2136194203","https://openalex.org/W2145218530","https://openalex.org/W2151807147","https://openalex.org/W2483893446","https://openalex.org/W2506915086","https://openalex.org/W2790027251","https://openalex.org/W2953125364","https://openalex.org/W3004845334","https://openalex.org/W3004890185","https://openalex.org/W3165898261","https://openalex.org/W4230151690"],"related_works":["https://openalex.org/W1975049125","https://openalex.org/W2035518239","https://openalex.org/W2327889850","https://openalex.org/W1997532563","https://openalex.org/W2316655706","https://openalex.org/W2055445603","https://openalex.org/W2162073333","https://openalex.org/W4244637082","https://openalex.org/W1989974314","https://openalex.org/W2034922419"],"abstract_inverted_index":{"The":[0,17,35,60,80,162,195],"conical":[1],"intersection":[2],"connecting":[3],"the":[4,12,27,31,48,55,71,75,78,87,99,103,119,137,152,173,200,213],"B\u0303":[5],"2A\u2032":[6,9],"and":[7,84,181,192],"A\u0303":[8],"states":[10],"of":[11,77,114,133,136,140,151,158,164,170,175,199,202,212,223],"H2O+":[13],"ion":[14],"is":[15,58,63,110,130],"studied.":[16],"two":[18,176,187],"potential":[19,49,122],"energy":[20,50,123,215],"surfaces":[21],"are":[22,41,91,95,198],"calculated":[23],"ab":[24],"initio":[25],"by":[26,98,112,186],"SCF/CI":[28],"method":[29],"within":[30],"CS":[32],"point":[33],"group.":[34],"nonadiabatic":[36,88],"coupling":[37],"matrix":[38],"elements":[39],"\u3008A\u0303\u2016\u2202/\u2202q\u2016B\u0303\u3009":[40],"computed":[42],"for":[43],"several":[44],"cross":[45],"sections":[46],"throughout":[47],"surfaces.":[51],"A":[52,107],"transformation":[53],"to":[54,65,74],"diabatic":[56],"representation":[57],"performed.":[59],"linear":[61],"model":[62,101],"found":[64],"be":[66],"a":[67,168,207,210,221],"good":[68],"approximation":[69],"in":[70],"region":[72],"close":[73],"apex":[76],"cone.":[79],"global":[81],"functions":[82],"t(s)":[83],"T(S)":[85],"governing":[86],"transition":[89,127],"probability":[90,128],"calculated;":[92],"their":[93],"shapes":[94],"those":[96],"predicted":[97],"Landau\u2013Zener":[100],"(in":[102],"Nikitin":[104],"bidimensional":[105],"version).":[106],"dynamical":[108],"study":[109],"undertaken":[111],"means":[113],"classical":[115],"trajectory":[116],"calculations":[117],"on":[118,148],"upper":[120],"adiabatic":[121],"surface.":[124],"An":[125],"averaged":[126],"P\u0304tr":[129],"derived.":[131],"Excitation":[132,150],"rotation":[134],"or":[135,154],"bending":[138],"mode":[139],"H2O":[141,159],"before":[142],"photon":[143],"impact":[144],"has":[145],"no":[146],"influence":[147],"P\u0304tr.":[149,161],"symmetrical":[153],"antisymmetrical":[155],"valence":[156],"modes":[157],"lowers":[160],"shape":[163],"ln":[165],"(1\u2212P\u0304tr)":[166],"as":[167,209,220],"function":[169,211,222],"time":[171,183],"indicates":[172],"existence":[174],"distinct":[177],"regimes":[178],"at":[179],"short":[180],"intermediate":[182],"ranges,":[184],"characterized":[185],"different":[188],"rate":[189,196],"constants":[190,197],"k1":[191,205],"k2,":[193],"respectively.":[194],"order":[201],"1014":[203],"s\u22121.":[204],"exhibits":[206],"maximum":[208],"absorbed":[214],"Eabs,":[216],"whereas":[217],"k2":[218],"decreases":[219],"Eabs.":[224]},"counts_by_year":[{"year":2023,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":6},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2016-06-24T00:00:00"}