{"id":"https://openalex.org/W2061669190","doi":"https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u","title":"G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane","display_name":"G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane","publication_year":1997,"publication_date":"1997-01-15","ids":{"openalex":"https://openalex.org/W2061669190","doi":"https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u","mag":"2061669190"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u","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,"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"},"type":"article","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/A5113215288","display_name":"Elso Manuel Cruz Cruz","orcid":"https://orcid.org/0009-0008-8053-0306"},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Elso M. Cruz","raw_affiliation_strings":["Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain"],"affiliations":[{"raw_affiliation_string":"Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038379755","display_name":"Xabier L\u00f3pez","orcid":"https://orcid.org/0000-0002-2711-3588"},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Xabier Lopez","raw_affiliation_strings":["Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain"],"affiliations":[{"raw_affiliation_string":"Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111784170","display_name":"Mart\ufffdn Sarobe","orcid":null},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Mart\ufffdn Sarobe","raw_affiliation_strings":["Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain"],"affiliations":[{"raw_affiliation_string":"Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110119020","display_name":"Fernando P. Coss\ufffdo","orcid":null},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Fernando P. Coss\ufffdo","raw_affiliation_strings":["Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain"],"affiliations":[{"raw_affiliation_string":"Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain","institution_ids":["https://openalex.org/I169108374"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022904629","display_name":"Jes\u00fas M. Ugalde","orcid":"https://orcid.org/0000-0001-8980-9751"},"institutions":[{"id":"https://openalex.org/I169108374","display_name":"University of the Basque Country","ror":"https://ror.org/000xsnr85","country_code":"ES","type":"education","lineage":["https://openalex.org/I169108374"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Jesus M. Ugalde","raw_affiliation_strings":["Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain"],"affiliations":[{"raw_affiliation_string":"Kimika Fakultatea, Euskal Herriko Unibertsitatea, P.K. 1072, 20080 Donostia, Euskadi, Spain","institution_ids":["https://openalex.org/I169108374"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5022904629"],"corresponding_institution_ids":["https://openalex.org/I169108374"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.7763,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.6879306,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"18","issue":"1","first_page":"9","last_page":"19"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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":0.9994000196456909,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9958999752998352,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9950000047683716,"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/silane","display_name":"Silane","score":0.8317447900772095},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7940122485160828},{"id":"https://openalex.org/keywords/exothermic-reaction","display_name":"Exothermic reaction","score":0.7513529062271118},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6504067778587341},{"id":"https://openalex.org/keywords/hydrogen-atom","display_name":"Hydrogen atom","score":0.5616083741188049},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.5595368146896362},{"id":"https://openalex.org/keywords/hydrogen","display_name":"Hydrogen","score":0.4725574851036072},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.45324885845184326},{"id":"https://openalex.org/keywords/silicon","display_name":"Silicon","score":0.44628143310546875},{"id":"https://openalex.org/keywords/kinetic-energy","display_name":"Kinetic energy","score":0.43918752670288086},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"Potential energy surface","score":0.4311926066875458},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.42834874987602234},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4124106764793396},{"id":"https://openalex.org/keywords/photochemistry","display_name":"Photochemistry","score":0.39600589871406555},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.12906283140182495}],"concepts":[{"id":"https://openalex.org/C2778024649","wikidata":"https://www.wikidata.org/wiki/Q410572","display_name":"Silane","level":2,"score":0.8317447900772095},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7940122485160828},{"id":"https://openalex.org/C45119746","wikidata":"https://www.wikidata.org/wiki/Q205949","display_name":"Exothermic reaction","level":2,"score":0.7513529062271118},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6504067778587341},{"id":"https://openalex.org/C2776640939","wikidata":"https://www.wikidata.org/wiki/Q6643508","display_name":"Hydrogen atom","level":3,"score":0.5616083741188049},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5595368146896362},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.4725574851036072},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.45324885845184326},{"id":"https://openalex.org/C544956773","wikidata":"https://www.wikidata.org/wiki/Q670","display_name":"Silicon","level":2,"score":0.44628143310546875},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.43918752670288086},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.4311926066875458},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.42834874987602234},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4124106764793396},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.39600589871406555},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12906283140182495},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970115)18:1<9::aid-jcc2>3.0.co;2-u","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,"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"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1597773817","https://openalex.org/W1629758481","https://openalex.org/W1965948275","https://openalex.org/W1972770892","https://openalex.org/W1974065457","https://openalex.org/W1977946450","https://openalex.org/W1982522732","https://openalex.org/W1987248627","https://openalex.org/W1989017437","https://openalex.org/W1993383767","https://openalex.org/W1996841146","https://openalex.org/W1999500063","https://openalex.org/W2000576171","https://openalex.org/W2004333877","https://openalex.org/W2012982996","https://openalex.org/W2013791563","https://openalex.org/W2017797424","https://openalex.org/W2021708194","https://openalex.org/W2033365705","https://openalex.org/W2038385226","https://openalex.org/W2038767330","https://openalex.org/W2040403100","https://openalex.org/W2047211397","https://openalex.org/W2048492054","https://openalex.org/W2051978556","https://openalex.org/W2054063604","https://openalex.org/W2059537459","https://openalex.org/W2068528618","https://openalex.org/W2075086880","https://openalex.org/W2081504104","https://openalex.org/W2082940646","https://openalex.org/W2085625569","https://openalex.org/W2091521361","https://openalex.org/W2105588604","https://openalex.org/W2149542041","https://openalex.org/W2949683832","https://openalex.org/W2951644588","https://openalex.org/W2952636115","https://openalex.org/W3004089799","https://openalex.org/W3004520954","https://openalex.org/W3005102060","https://openalex.org/W3005157073","https://openalex.org/W4205510713","https://openalex.org/W4232846638","https://openalex.org/W4246591886","https://openalex.org/W4253822599","https://openalex.org/W4388166534"],"related_works":["https://openalex.org/W3155917381","https://openalex.org/W1979392834","https://openalex.org/W2363835639","https://openalex.org/W73544876","https://openalex.org/W2049259437","https://openalex.org/W4287837695","https://openalex.org/W2511518323","https://openalex.org/W2313975390","https://openalex.org/W4367020027","https://openalex.org/W1967411522"],"abstract_inverted_index":{"A":[0],"G2":[1],"search":[2],"of":[3,20,23,28,101,121],"the":[4,26,29,42,51,54,61,84,89],"triplet":[5],"[H4,":[6],"Si,":[7],"P]+":[8],"potential":[9],"energy":[10],"surface":[11],"(PES)":[12],"was":[13,124],"carried":[14],"out,":[15],"along":[16],"with":[17,33,111],"a":[18,21,102,106],"study":[19],"number":[22],"mechanisms":[24],"for":[25,82],"reaction":[27,93],"P+":[30,137],"(3P)":[31,138],"ion":[32],"silane.":[34],"The":[35,64,99],"most":[36],"stable":[37,85],"isomer,":[38],"which":[39],"corresponds":[40],"to":[41,53,126],"species":[43,86,110],"resulting":[44],"from":[45,50],"transferring":[46],"three":[47],"hydrogen":[48,103,107,123,131],"atoms":[49],"silicon":[52],"phosphorus":[55],"atom,":[56,108],"lies":[57],"67.3":[58],"kcal/mol":[59],"below":[60],"reactants'":[62],"level.":[63],"P+(SINGLE":[65],"BOND)SiH4":[66],"ion-molecule":[67],"complex":[68],"also":[69,96,142],"has":[70],"remarkable":[71],"stability,":[72],"20.4":[73],"kcal/mol.":[74],"Bond":[75],"properties":[76],"were":[77,95],"calculated":[78],"and":[79,105,139],"are":[80,141],"discussed":[81],"all":[83],"found":[87,125],"on":[88],"PES.":[90],"Various":[91],"exothermic":[92],"paths":[94],"fully":[97],"characterized.":[98],"abstractions":[100],"molecule":[104],"yielding":[109],"P(SINGLE":[112],"BOND)Si":[113],"bonds,":[114],"have":[115],"comparable":[116],"kinetic":[117],"hindrance,":[118],"although":[119],"release":[120],"molecular":[122],"be":[127],"more":[128],"exothermic.":[129],"Finally,":[130],"and/or":[132],"charge":[133],"transfer":[134],"reactions":[135],"between":[136],"silane":[140],"discussed.":[143],"\u00a9":[144],"1997":[145],"by":[146],"John":[147],"Wiley":[148],"&":[149],"Sons,":[150],"Inc.":[151]},"counts_by_year":[{"year":2019,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}