{"id":"https://openalex.org/W2016146955","doi":"https://doi.org/10.1063/1.461986","title":"A new diabatic representation of the coupled potential energy surfaces for Na(3p 2P)+H2\u2192Na(3s 2S)+H2 or NaH+H","display_name":"A new diabatic representation of the coupled potential energy surfaces for Na(3p 2P)+H2\u2192Na(3s 2S)+H2 or NaH+H","publication_year":1992,"publication_date":"1992-02-15","ids":{"openalex":"https://openalex.org/W2016146955","doi":"https://doi.org/10.1063/1.461986","mag":"2016146955"},"language":"en","primary_location":{"id":"doi:10.1063/1.461986","doi":"https://doi.org/10.1063/1.461986","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.461986","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"},"parent_works":[],"lineage":["https://openalex.org/W2016146955"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5078818944","display_name":"Philippe Halvick","orcid":"https://orcid.org/0000-0002-9290-0553","observed_orcids":["https://orcid.org/0000-0002-9290-0553"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]},{"id":"https://openalex.org/I15057530","display_name":"Universit\u00e9 de Bordeaux","ror":"https://ror.org/057qpr032","country_code":"FR","type":"education","lineage":["https://openalex.org/I15057530"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Philippe Halvick","raw_affiliation_strings":["Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431","Universite de Bordeaux"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431","institution_ids":["https://openalex.org/I130238516"]},{"raw_affiliation_string":"Universite de Bordeaux","institution_ids":["https://openalex.org/I15057530"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061717048","display_name":"Donald G. Truhlar","orcid":"https://orcid.org/0000-0002-7742-7294","observed_orcids":["https://orcid.org/0000-0002-7742-7294"]},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Donald G. Truhlar","raw_affiliation_strings":["Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431","institution_ids":["https://openalex.org/I130238516"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":1.4302,"has_fulltext":false,"cited_by_count":76,"citation_normalized_percentile":{"value":0.76892702,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"96","issue":"4","first_page":"2895","last_page":"2909"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9262999892234802,"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":0.9262999892234802,"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":0.03500000014901161,"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/T10523","display_name":"Atomic and Molecular Physics","score":0.029600000008940697,"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/diabatic-representation","display_name":"diabatic representation","score":0.7879999876022339},{"id":"https://openalex.org/keywords/coupled-potential-energy-surfaces","display_name":"coupled potential energy surfaces","score":0.9679999947547913},{"id":"https://openalex.org/keywords/sodium-atoms","display_name":"sodium atoms","score":0.5839999914169312},{"id":"https://openalex.org/keywords/molecular-hydrogen","display_name":"molecular hydrogen","score":0.781000018119812},{"id":"https://openalex.org/keywords/conical-intersections","display_name":"conical intersections","score":0.8740000128746033},{"id":"https://openalex.org/keywords/adiabatic-states","display_name":"adiabatic states","score":0.7689999938011169},{"id":"https://openalex.org/keywords/quenching","display_name":"quenching","score":0.671999990940094}],"concepts":[{"id":"https://openalex.org/C115852967","wikidata":"https://www.wikidata.org/wiki/Q1207934","display_name":"Diabatic","level":3,"score":0.9891634583473206},{"id":"https://openalex.org/C24857813","wikidata":"https://www.wikidata.org/wiki/Q3153596","display_name":"Conical intersection","level":3,"score":0.9381719827651978},{"id":"https://openalex.org/C58315980","wikidata":"https://www.wikidata.org/wiki/Q179436","display_name":"Asymptote","level":2,"score":0.7646622657775879},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.7644879817962646},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.7036564350128174},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.6197412610054016},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.5861363410949707},{"id":"https://openalex.org/C121745418","wikidata":"https://www.wikidata.org/wiki/Q585536","display_name":"Quenching (fluorescence)","level":3,"score":0.5312825441360474},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.49653130769729614},{"id":"https://openalex.org/C45119746","wikidata":"https://www.wikidata.org/wiki/Q205949","display_name":"Exothermic reaction","level":2,"score":0.46583476662635803},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.4510079622268677},{"id":"https://openalex.org/C64543145","wikidata":"https://www.wikidata.org/wiki/Q162942","display_name":"Intersection (aeronautics)","level":2,"score":0.4179181456565857},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.41463518142700195},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.38896703720092773},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37313562631607056},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.28105825185775757},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2590879201889038},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14291247725486755},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.10177227854728699},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.06210935115814209},{"id":"https://openalex.org/C146978453","wikidata":"https://www.wikidata.org/wiki/Q3798668","display_name":"Aerospace engineering","level":1,"score":0.05756381154060364},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C91881484","wikidata":"https://www.wikidata.org/wiki/Q191807","display_name":"Fluorescence","level":2,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/1.461986","doi":"https://doi.org/10.1063/1.461986","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.461986","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":"mag:1497800227","doi":null,"is_oa":false,"landing_page_url":"https://ntrs.nasa.gov/search.jsp?R=19920043843","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":null,"is_accepted":false,"is_published":false,"raw_source_name":"The Journal of Chemical Physics","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W270487965","https://openalex.org/W1492489026","https://openalex.org/W1565568775","https://openalex.org/W1969977891","https://openalex.org/W1978135457","https://openalex.org/W1979402040","https://openalex.org/W1984930891","https://openalex.org/W1989899005","https://openalex.org/W1994720013","https://openalex.org/W1997686464","https://openalex.org/W2006705633","https://openalex.org/W2015172113","https://openalex.org/W2020704516","https://openalex.org/W2023352698","https://openalex.org/W2025918132","https://openalex.org/W2039980271","https://openalex.org/W2041055595","https://openalex.org/W2043453635","https://openalex.org/W2050753526","https://openalex.org/W2059151912","https://openalex.org/W2067031587","https://openalex.org/W2068107030","https://openalex.org/W2070953414","https://openalex.org/W2082172732","https://openalex.org/W2087512451","https://openalex.org/W2093241731","https://openalex.org/W2490373679","https://openalex.org/W2598290113","https://openalex.org/W4233452085"],"related_works":["https://openalex.org/W2903712979","https://openalex.org/W2082172732","https://openalex.org/W1984930891","https://openalex.org/W1638703206","https://openalex.org/W1588327891","https://openalex.org/W2972867704","https://openalex.org/W2141296668"],"abstract_inverted_index":{"We":[0],"present":[1],"a":[2],"new":[3,19],"diabatic":[4],"representation":[5,20],"of":[6,40],"the":[7,30,41,48,52,71,75],"coupled":[8],"potential":[9],"energy":[10,33],"surfaces":[11],"for":[12,29,66],"Na(3p":[13],"2P)+H2\u2192Na(3s":[14],"2S)+H2":[15],"or":[16],"NaH+H.":[17],"The":[18],"is":[21,57,64],"designed":[22],"to":[23,59],"yield,":[24],"upon":[25],"diagonalization,":[26],"realistic":[27],"values":[28],"two":[31],"lowest":[32],"2A\u2032":[34],"adiabatic":[35],"states":[36],"at":[37],"both":[38,70],"asymptotes":[39],"chemical":[42,78],"reaction":[43],"as":[44,46],"well":[45],"near":[47],"conical":[49],"intersection":[50],"in":[51],"three-body":[53],"interaction":[54],"region.":[55],"It":[56,63],"economical":[58],"evaluate":[60],"and":[61,74],"portable.":[62],"suitable":[65],"dynamics":[67],"calculations":[68],"on":[69],"quenching":[72],"process":[73],"electronically":[76],"nonadiabatic":[77],"reaction.":[79]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-14T11:04:58.165337","created_date":"2016-06-24T00:00:00"}