{"id":"https://openalex.org/W4249242702","doi":"https://doi.org/10.1063/1.1785147","title":"Ab initio study of the reactions of Ga(2P, S2, and P2) with silane","display_name":"Ab initio study of the reactions of Ga(2P, S2, and P2) with silane","publication_year":2004,"publication_date":"2004-09-15","ids":{"openalex":"https://openalex.org/W4249242702","doi":"https://doi.org/10.1063/1.1785147"},"language":"en","primary_location":{"id":"doi:10.1063/1.1785147","doi":"https://doi.org/10.1063/1.1785147","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1785147","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5108705491","display_name":"Juan Horacio Pacheco-S\u00e1nchez","orcid":"https://orcid.org/0000-0002-9525-5473","observed_orcids":["https://orcid.org/0000-0002-9525-5473"]},"institutions":[{"id":"https://openalex.org/I200362191","display_name":"Universidad Aut\u00f3noma Metropolitana","ror":"https://ror.org/02kta5139","country_code":"MX","type":"education","lineage":["https://openalex.org/I200362191"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"J. H. Pacheco-S\u00e1nchez","raw_affiliation_strings":["Area de F\u0131\u0301sica At\u00f3mica y Molecular Aplicada, CBI, Universidad Aut\u00f3noma Metropolitana-Azcapotzalco, Avenida San Pablo 180, Col. Reynosa Tamaulipas, M\u00e9xico\u200902200, Distrito Federal, Mexico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Area de F\u0131\u0301sica At\u00f3mica y Molecular Aplicada, CBI, Universidad Aut\u00f3noma Metropolitana-Azcapotzalco, Avenida San Pablo 180, Col. Reynosa Tamaulipas, M\u00e9xico\u200902200, Distrito Federal, Mexico","institution_ids":["https://openalex.org/I200362191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055695737","display_name":"H. Luna-Garc\u0131\u0301a","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I200362191","display_name":"Universidad Aut\u00f3noma Metropolitana","ror":"https://ror.org/02kta5139","country_code":"MX","type":"education","lineage":["https://openalex.org/I200362191"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"H. Luna-Garc\u0131\u0301a","raw_affiliation_strings":["Area de F\u0131\u0301sica At\u00f3mica y Molecular Aplicada, CBI, Universidad Aut\u00f3noma Metropolitana-Azcapotzalco, Avenida San Pablo 180, Col. Reynosa Tamaulipas, M\u00e9xico\u200902200, Distrito Federal, Mexico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Area de F\u0131\u0301sica At\u00f3mica y Molecular Aplicada, CBI, Universidad Aut\u00f3noma Metropolitana-Azcapotzalco, Avenida San Pablo 180, Col. Reynosa Tamaulipas, M\u00e9xico\u200902200, Distrito Federal, Mexico","institution_ids":["https://openalex.org/I200362191"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085629368","display_name":"S. J. Castillo","orcid":"https://orcid.org/0000-0002-0988-1436","observed_orcids":["https://orcid.org/0000-0002-0988-1436"]},"institutions":[{"id":"https://openalex.org/I200362191","display_name":"Universidad Aut\u00f3noma Metropolitana","ror":"https://ror.org/02kta5139","country_code":"MX","type":"education","lineage":["https://openalex.org/I200362191"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"S. Castillo","raw_affiliation_strings":["Area de F\u0131\u0301sica At\u00f3mica y Molecular Aplicada, CBI, Universidad Aut\u00f3noma Metropolitana-Azcapotzalco, Avenida San Pablo 180, Col. Reynosa Tamaulipas, M\u00e9xico\u200902200, Distrito Federal, Mexico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Area de F\u0131\u0301sica At\u00f3mica y Molecular Aplicada, CBI, Universidad Aut\u00f3noma Metropolitana-Azcapotzalco, Avenida San Pablo 180, Col. Reynosa Tamaulipas, M\u00e9xico\u200902200, Distrito Federal, Mexico","institution_ids":["https://openalex.org/I200362191"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I200362191"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":0.5541,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.65313609,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":"121","issue":"12","first_page":"5777","last_page":"5782"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9848999977111816,"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":0.9848999977111816,"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/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","score":0.007699999958276749,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0038999998942017555,"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/gallium-atoms","display_name":"gallium atoms","score":0.8569999933242798},{"id":"https://openalex.org/keywords/silane","display_name":"silane","score":0.9559999704360962},{"id":"https://openalex.org/keywords/atom-molecule-reactions","display_name":"atom-molecule reactions","score":0.6480000019073486},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.8209999799728394},{"id":"https://openalex.org/keywords/avoided-crossings","display_name":"avoided crossings","score":0.4259999990463257},{"id":"https://openalex.org/keywords/gallium-hydride","display_name":"gallium hydride","score":0.8309999704360962},{"id":"https://openalex.org/keywords/sih3-radicals","display_name":"SiH3 radicals","score":0.7149999737739563}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7107353210449219},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.705864429473877},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.6112895011901855},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.544771134853363},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.5417478680610657},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.5366861820220947},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.5160238742828369},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5049548745155334},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.4905180335044861},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.44167840480804443},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.43233463168144226},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4005652368068695},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.22196361422538757},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19842764735221863},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1063/1.1785147","doi":"https://doi.org/10.1063/1.1785147","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1785147","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"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321739","display_name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","ror":"https://ror.org/059ex5q34"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1518884678","https://openalex.org/W1616198275","https://openalex.org/W1620646298","https://openalex.org/W1676974357","https://openalex.org/W1977086121","https://openalex.org/W1985929160","https://openalex.org/W1995052289","https://openalex.org/W1995218202","https://openalex.org/W1996658780","https://openalex.org/W1998882841","https://openalex.org/W2001227273","https://openalex.org/W2002267649","https://openalex.org/W2005394545","https://openalex.org/W2007361180","https://openalex.org/W2011446876","https://openalex.org/W2014206557","https://openalex.org/W2016080730","https://openalex.org/W2017775712","https://openalex.org/W2025541905","https://openalex.org/W2029496629","https://openalex.org/W2033134911","https://openalex.org/W2033421397","https://openalex.org/W2038754199","https://openalex.org/W2041378425","https://openalex.org/W2046042710","https://openalex.org/W2054050402","https://openalex.org/W2054980991","https://openalex.org/W2059868046","https://openalex.org/W2073418148","https://openalex.org/W2085072569","https://openalex.org/W2087294451","https://openalex.org/W2092348647","https://openalex.org/W2093425051","https://openalex.org/W2119130704","https://openalex.org/W2127458408","https://openalex.org/W2134485972","https://openalex.org/W2135315291","https://openalex.org/W2171075869","https://openalex.org/W2749619729","https://openalex.org/W2951842752","https://openalex.org/W4249204400","https://openalex.org/W4250725324"],"related_works":["https://openalex.org/W1676974357","https://openalex.org/W1981778542","https://openalex.org/W2026392160","https://openalex.org/W4250725324","https://openalex.org/W2043971451","https://openalex.org/W1616198275","https://openalex.org/W1633684821","https://openalex.org/W2010835328","https://openalex.org/W2030993354","https://openalex.org/W3004220487"],"abstract_inverted_index":{"The":[0,43,56,92,114,136,151,167],"interactions":[1],"of":[2,13,105,234,244],"Ga(2P:4s24p1,":[3],"S2:4s25s1,":[4],"and":[5,18,25,98],"P2:4s25p1)":[6],"with":[7,88,108,122,146,162,184],"SiH4":[8],"are":[9,111,210],"studied":[10],"by":[11,22,31,34],"means":[12],"Hartree\u2013Fock":[14],"self-consistent":[15],"field":[16],"(SCF)":[17],"multiconfigurational":[19],"SCF":[20],"followed":[21],"extensive":[23],"variational":[24],"perturbational":[26],"second-order":[27],"multireference":[28],"M\u00f8ller\u2013Plesset":[29],"configuration":[30],"perturbation":[32],"selected":[33],"iterative":[35],"process":[36],"calculations,":[37],"using":[38],"relativistic":[39],"effective":[40],"core":[41],"potentials.":[42],"Ga":[44,57,224],"atom":[45,58,107,225],"in":[46,59,231,237],"its":[47,60,159,227],"P2(4s25p1)":[48],"state":[49,62,195,230],"can":[50],"spontaneously":[51],"insert":[52],"into":[53,65],"the":[54,66,71,83,89,103,123,132,143,147,163,174,185,193,199,205,213,223,232,242],"SiH4.":[55,67],"S2(4s25s1)":[61],"is":[63],"inserted":[64],"In":[68],"this":[69],"interaction":[70,104],"3":[72,124],"2A\u2032":[73,85,97,116,125,134,138,149,153,165,170,176],"potential":[74,171],"energy":[75],"surface":[76,86],"initially":[77,112],"attractive":[78,156],"becomes":[79,140,155],"repulsive":[80,141],"after":[81,118,142,158],"meeting":[82],"2":[84,115,137,164],"linked":[87],"Ga(2P:4s24p1)+SiH4":[90],"fragments.":[91],"two":[93],"A\u20322":[94],"curves":[95],"(2":[96],"X":[99,133,148,152,169],"2A\u2032)":[100],"derived":[101],"from":[102,212],"Ga(2P:4s24p1)":[106],"silane":[109,235],"molecule":[110],"repulsive.":[113],"curve":[117,126,139,154],"an":[119],"avoided":[120,144,160],"crossing":[121,145,161],"goes":[127],"down":[128],"until":[129],"it":[130],"meets":[131],"curve.":[135,150,166],"only":[157],"lowest-lying":[168],"leads":[172,197,240],"to":[173,198,241],"HGaSiH3X":[175],"intermediate":[177,180,215],"molecule.":[178],"This":[179,219],"molecule,":[181],"diabatically":[182],"correlated":[183],"Ga(2S:4s25s1)+SiH4":[186],"fragments,":[187],"which":[188],"lies":[189],"1.5":[190],"kcal/mol":[191],"above":[192],"ground":[194],"reactants":[196],"GaH+SiH3":[200],"or":[201],"H+GaSiH3":[202],"products":[203,209],"through":[204],"dissociation":[206],"channels.":[207],"These":[208],"reached":[211],"HGaSiH3":[214],"without":[216],"activation":[217],"barriers.":[218],"work":[220],"shows":[221],"that":[222],"at":[226],"first":[228],"excited":[229],"presence":[233],"molecules":[236],"gas":[238],"phase":[239],"formation":[243],"SiH3":[245],"radicals,":[246],"H":[247],"atoms,":[248],"GaH":[249],"hydrides,":[250],"as":[251,253],"well":[252],"gallium":[254],"silicide":[255],"molecules.":[256]},"counts_by_year":[{"year":2012,"cited_by_count":1}],"updated_date":"2026-09-22T06:50:58.402377","created_date":"2022-05-12T00:00:00"}