{"id":"https://openalex.org/W2019495842","doi":"https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<167::aid-jcc4>3.0.co;2-u","title":"A chemometric analysis ofab initio vibrational frequencies and infrared intensities of methyl fluoride","display_name":"A chemometric analysis ofab initio vibrational frequencies and infrared intensities of methyl fluoride","publication_year":1996,"publication_date":"1996-01-30","ids":{"openalex":"https://openalex.org/W2019495842","doi":"https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<167::aid-jcc4>3.0.co;2-u","mag":"2019495842"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19960130)17:2<167::aid-jcc4>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<167::aid-jcc4>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/A5015034755","display_name":"Ana Luiza M. S. de Azevedo","orcid":null},"institutions":[{"id":"https://openalex.org/I25112270","display_name":"Universidade Federal de Pernambuco","ror":"https://ror.org/047908t24","country_code":"BR","type":"education","lineage":["https://openalex.org/I25112270"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Ana Luiza M. S. de Azevedo","raw_affiliation_strings":["Departamento de Qui\u0301mica Fundamental, Universidade Federal de Pernambuco, 50739, Recife, PE, Brazil","Departamento de Qu\u00edmica Fundamental, Universidade Federal de Pernambuco, 50739, Recife, PE, Brazil"],"affiliations":[{"raw_affiliation_string":"Departamento de Qui\u0301mica Fundamental, Universidade Federal de Pernambuco, 50739, Recife, PE, Brazil","institution_ids":["https://openalex.org/I25112270"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica Fundamental, Universidade Federal de Pernambuco, 50739, Recife, PE, Brazil","institution_ids":["https://openalex.org/I25112270"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110033045","display_name":"Ben\ufffdcio B. Neto","orcid":null},"institutions":[{"id":"https://openalex.org/I25112270","display_name":"Universidade Federal de Pernambuco","ror":"https://ror.org/047908t24","country_code":"BR","type":"education","lineage":["https://openalex.org/I25112270"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Ben\ufffdcio B. Neto","raw_affiliation_strings":["Departamento de Qui\u0301mica Fundamental, Universidade Federal de Pernambuco, 50739, Recife, PE, Brazil","Departamento de Qu\u00edmica Fundamental, Universidade Federal de Pernambuco, 50739, Recife, PE, Brazil"],"affiliations":[{"raw_affiliation_string":"Departamento de Qui\u0301mica Fundamental, Universidade Federal de Pernambuco, 50739, Recife, PE, Brazil","institution_ids":["https://openalex.org/I25112270"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica Fundamental, Universidade Federal de Pernambuco, 50739, Recife, PE, Brazil","institution_ids":["https://openalex.org/I25112270"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062358252","display_name":"Ieda Spacino Scarm\u00ednio","orcid":"https://orcid.org/0000-0002-3996-1592"},"institutions":[{"id":"https://openalex.org/I127110123","display_name":"Universidade Estadual de Londrina","ror":"https://ror.org/01585b035","country_code":"BR","type":"education","lineage":["https://openalex.org/I127110123"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Ieda S. Scarminio","raw_affiliation_strings":["Departamento de Qui\u0301mica, Universidade Estadual de Londrina, Londrina, PR, Brazil","Departamento De Qu\u00edmica; Universidade Estadual De Londrina; Londrina PR Brazil"],"affiliations":[{"raw_affiliation_string":"Departamento de Qui\u0301mica, Universidade Estadual de Londrina, Londrina, PR, Brazil","institution_ids":["https://openalex.org/I127110123"]},{"raw_affiliation_string":"Departamento De Qu\u00edmica; Universidade Estadual De Londrina; Londrina PR Brazil","institution_ids":["https://openalex.org/I127110123"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032706658","display_name":"Anselmo E. de Oliveira","orcid":"https://orcid.org/0000-0001-7468-8221"},"institutions":[{"id":"https://openalex.org/I181391015","display_name":"Universidade Estadual de Campinas (UNICAMP)","ror":"https://ror.org/04wffgt70","country_code":"BR","type":"education","lineage":["https://openalex.org/I181391015"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Anselmo E. de Oliveira","raw_affiliation_strings":["Instituto de Qui\u0301mica, Universidade Estadual de Campinas, CP 6154, 13081-970 Campinas, SP, Brazil","Instituto de Qu\u00edmica, Universidade Estadual de Campinas, CP 6154, 13081-970, Campinas SP, Brazil"],"affiliations":[{"raw_affiliation_string":"Instituto de Qui\u0301mica, Universidade Estadual de Campinas, CP 6154, 13081-970 Campinas, SP, Brazil","institution_ids":["https://openalex.org/I181391015"]},{"raw_affiliation_string":"Instituto de Qu\u00edmica, Universidade Estadual de Campinas, CP 6154, 13081-970, Campinas SP, Brazil","institution_ids":["https://openalex.org/I181391015"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018598140","display_name":"Roy E. Bruns","orcid":null},"institutions":[{"id":"https://openalex.org/I181391015","display_name":"Universidade Estadual de Campinas (UNICAMP)","ror":"https://ror.org/04wffgt70","country_code":"BR","type":"education","lineage":["https://openalex.org/I181391015"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Roy E. Bruns","raw_affiliation_strings":["Instituto de Qui\u0301mica, Universidade Estadual de Campinas, CP 6154, 13081-970 Campinas, SP, Brazil","Instituto de Qu\u00edmica, Universidade Estadual de Campinas, CP 6154, 13081-970, Campinas SP, Brazil"],"affiliations":[{"raw_affiliation_string":"Instituto de Qui\u0301mica, Universidade Estadual de Campinas, CP 6154, 13081-970 Campinas, SP, Brazil","institution_ids":["https://openalex.org/I181391015"]},{"raw_affiliation_string":"Instituto de Qu\u00edmica, Universidade Estadual de Campinas, CP 6154, 13081-970, Campinas SP, Brazil","institution_ids":["https://openalex.org/I181391015"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5015034755"],"corresponding_institution_ids":["https://openalex.org/I25112270"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.11683025,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.86473737,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"17","issue":"2","first_page":"167","last_page":"177"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11111","display_name":"Spectroscopy and Laser Applications","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11111","display_name":"Spectroscopy and Laser Applications","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T11320","display_name":"Atmospheric Ozone and Climate","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9987000226974487,"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/atomic-orbital","display_name":"Atomic orbital","score":0.7256518602371216},{"id":"https://openalex.org/keywords/electronic-correlation","display_name":"Electronic correlation","score":0.6724226474761963},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6153614521026611},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6038923859596252},{"id":"https://openalex.org/keywords/polarization","display_name":"Polarization (electrochemistry)","score":0.5535463094711304},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.5534875988960266},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.49852633476257324},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.48503512144088745},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.46731990575790405},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.4479314386844635},{"id":"https://openalex.org/keywords/infrared","display_name":"Infrared","score":0.42129674553871155},{"id":"https://openalex.org/keywords/configuration-interaction","display_name":"Configuration interaction","score":0.41089919209480286},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.3250132203102112},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.21859753131866455},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.15444162487983704},{"id":"https://openalex.org/keywords/optics","display_name":"Optics","score":0.15289202332496643},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.12593555450439453},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.10530698299407959}],"concepts":[{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.7256518602371216},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.6724226474761963},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6153614521026611},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6038923859596252},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.5535463094711304},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.5534875988960266},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.49852633476257324},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.48503512144088745},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.46731990575790405},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.4479314386844635},{"id":"https://openalex.org/C158355884","wikidata":"https://www.wikidata.org/wiki/Q11388","display_name":"Infrared","level":2,"score":0.42129674553871155},{"id":"https://openalex.org/C2777529809","wikidata":"https://www.wikidata.org/wiki/Q900672","display_name":"Configuration interaction","level":3,"score":0.41089919209480286},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.3250132203102112},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21859753131866455},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.15444162487983704},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.15289202332496643},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.12593555450439453},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10530698299407959},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19960130)17:2<167::aid-jcc4>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<167::aid-jcc4>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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W1944718460","https://openalex.org/W1968226729","https://openalex.org/W1970464426","https://openalex.org/W1974897308","https://openalex.org/W1994239283","https://openalex.org/W1995951727","https://openalex.org/W1998177385","https://openalex.org/W2010100366","https://openalex.org/W2015212138","https://openalex.org/W2028151948","https://openalex.org/W2028620154","https://openalex.org/W2043011872","https://openalex.org/W2046048568","https://openalex.org/W2046465449","https://openalex.org/W2050720169","https://openalex.org/W2063596828","https://openalex.org/W2064187507","https://openalex.org/W2069318601","https://openalex.org/W2070659589","https://openalex.org/W2077081188","https://openalex.org/W4244142740"],"related_works":["https://openalex.org/W3132768077","https://openalex.org/W2068269442","https://openalex.org/W2460965509","https://openalex.org/W2951983003","https://openalex.org/W2027932546","https://openalex.org/W2061674541","https://openalex.org/W2036437540","https://openalex.org/W3017248187","https://openalex.org/W2054586450","https://openalex.org/W2068000914"],"abstract_inverted_index":{"Factorial":[0],"design":[1],"and":[2,12,39,42,58,101,130,142,173],"principal":[3,133,168],"component":[4,134,169,179],"analyses":[5],"are":[6,53,95,117],"applied":[7],"to":[8,32,70,75,80,119,211],"CH3F":[9],"infrared":[10],"frequencies":[11,57,68],"intensities":[13,214],"calculated":[14],"from":[15,29,73,187],"ab":[16],"initio":[17],"wave":[18,138,182,208],"functions.":[19],"In":[20],"the":[21,24,49,67,71,90,92,98,102,114,126,146,151,155,161,164,166,177,181,193,195],"factorial":[22],"analysis,":[23],"quantitative":[25],"effects":[26,94,108],"of":[27,36,43,113,121],"changing":[28],"a":[30,33],"6\u201331G":[31],"6\u2013311G":[34],"basis,":[35],"including":[37],"polarization":[38,141,185],"diffuse":[40,143],"orbitals,":[41],"correcting":[44],"for":[45,55,66,97,125,154,160,221],"electron":[46],"correlation":[47,129],"using":[48],"second-order":[50,147],"M\u00f8ller-Plesset":[51,148],"procedure":[52],"determined":[54],"all":[56,82],"intensities.":[59,162],"The":[60,132],"most":[61],"significant":[62],"main":[63,93],"effect":[64],"observed":[65],"corresponds":[69],"shift":[72],"Hartree-Fock":[74,174],"MP2":[76,172],"calculations,":[77,175],"which":[78],"tends":[79],"lower":[81],"frequency":[83],"values":[84],"by":[85,225],"approximately":[86],"100":[87],"cm\u22121.":[88],"For":[89,163,192],"intensities,":[91,194],"larger":[96],"CF":[99],"stretching":[100,105],"CH3":[103],"asymmetric":[104],"modes.":[106],"Interaction":[107],"between":[109,128,171],"two":[110],"or":[111],"more":[112,216],"four":[115],"factors":[116],"found":[118],"be":[120],"minor":[122],"importance,":[123],"except":[124],"interaction":[127],"polarization.":[131],"analysis":[135,204],"indicates":[136],"that":[137,207],"functions":[139,183],"with":[140,184],"orbitals":[144,186],"at":[145],"level":[149],"provide":[150],"best":[152],"estimates":[153],"harmonic":[156],"frequencies,":[157,165],"but":[158,199],"not":[159],"first":[167],"distinguishes":[170],"while":[176],"second":[178],"separates":[180],"those":[188],"without":[189],"these":[190],"orbitals.":[191],"separation":[196],"is":[197,215],"similar":[198],"less":[200],"well":[201],"defined.":[202],"This":[203],"also":[205],"shows":[206],"function":[209],"optimization":[210,220],"calculate":[212],"accurate":[213],"difficult":[217],"than":[218],"an":[219],"frequencies.":[222],"\u00a9":[223],"1996":[224],"John":[226],"Wiley":[227],"&":[228],"Sons,":[229],"Inc.":[230]},"counts_by_year":[{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}