{"id":"https://openalex.org/W2085643018","doi":"https://doi.org/10.1080/00268977000100541","title":"Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules","display_name":"Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules","publication_year":1970,"publication_date":"1970-04-01","ids":{"openalex":"https://openalex.org/W2085643018","doi":"https://doi.org/10.1080/00268977000100541","mag":"2085643018"},"language":"en","primary_location":{"id":"doi:10.1080/00268977000100541","doi":"https://doi.org/10.1080/00268977000100541","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268977000100541","pdf_url":null,"source":{"id":"https://openalex.org/S204809294","display_name":"Molecular Physics","issn_l":"0026-8976","issn":["0026-8976","1362-3028"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Physics","raw_type":"journal-article"},"volume":null,"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/A5060032085","display_name":"P\u00e9ter Pulay","orcid":"https://orcid.org/0000-0003-4410-4373","observed_orcids":["https://orcid.org/0000-0003-4410-4373"]},"institutions":[{"id":"https://openalex.org/I7597260","display_name":"Hungarian Academy of Sciences","ror":"https://ror.org/02ks8qq67","country_code":"HU","type":"government","lineage":["https://openalex.org/I7597260"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"P. Pulay","raw_affiliation_strings":["Hungarian Academy of Sciences, Research Group for Inorganic, Chemistry, Budapest","Hungarian Academy of Sciences, Research Group for Inorganic , Chemistry, Budapest"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hungarian Academy of Sciences, Research Group for Inorganic, Chemistry, Budapest","institution_ids":["https://openalex.org/I7597260"]},{"raw_affiliation_string":"Hungarian Academy of Sciences, Research Group for Inorganic , Chemistry, Budapest","institution_ids":["https://openalex.org/I7597260"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5060032085"],"corresponding_institution_ids":["https://openalex.org/I7597260"],"apc_list":null,"apc_paid":null,"fwci":3.3917,"has_fulltext":false,"cited_by_count":208,"citation_normalized_percentile":{"value":0.92468861,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"18","issue":"4","first_page":"473","last_page":"480"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8560000061988831,"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":0.8560000061988831,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.1054999977350235,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.012900000438094139,"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":0.6169999837875366},{"id":"https://openalex.org/keywords/force-constants","display_name":"force constants","score":0.9860000014305115},{"id":"https://openalex.org/keywords/equilibrium-structure","display_name":"equilibrium geometry","score":0.9629999995231628},{"id":"https://openalex.org/keywords/force-method","display_name":"force method","score":0.8460000157356262},{"id":"https://openalex.org/keywords/hartree-fock-self-consistent-field","display_name":"Hartree-Fock self-consistent field","score":0.7429999709129333},{"id":"https://openalex.org/keywords/gaussian-basis-sets","display_name":"Gaussian basis sets","score":0.7609999775886536},{"id":"https://openalex.org/keywords/bond-lengths","display_name":"bond lengths","score":0.3959999978542328},{"id":"https://openalex.org/keywords/bond-angles","display_name":"bond angles","score":0.7609999775886536},{"id":"https://openalex.org/keywords/dipole-moment-derivatives","display_name":"dipole moment derivatives","score":0.7649999856948853}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7404932975769043},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6467007994651794},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.6427748203277588},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.620495617389679},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.6092524528503418},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.49065151810646057},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.48585745692253113},{"id":"https://openalex.org/C2992321928","wikidata":"https://www.wikidata.org/wiki/Q170282","display_name":"Force constant","level":3,"score":0.4652221202850342},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.4610212743282318},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4248940944671631},{"id":"https://openalex.org/C66594872","wikidata":"https://www.wikidata.org/wiki/Q1064242","display_name":"Polyatomic ion","level":3,"score":0.4236082136631012},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.423096239566803},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3978886008262634},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3574838638305664},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.34448522329330444},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.21679779887199402},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.15639039874076843},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1318325400352478},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.12452653050422668},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.07796293497085571},{"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:10.1080/00268977000100541","doi":"https://doi.org/10.1080/00268977000100541","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268977000100541","pdf_url":null,"source":{"id":"https://openalex.org/S204809294","display_name":"Molecular Physics","issn_l":"0026-8976","issn":["0026-8976","1362-3028"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","norway-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Physics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"display_name":"Clean water and sanitation","score":0.6499999761581421,"id":"https://metadata.un.org/sdg/6"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":7,"referenced_works":["https://openalex.org/W1618712639","https://openalex.org/W1964337872","https://openalex.org/W2026485329","https://openalex.org/W2070055002","https://openalex.org/W2115878464","https://openalex.org/W4230151690","https://openalex.org/W4231578668"],"related_works":["https://openalex.org/W2040663831","https://openalex.org/W2043887473","https://openalex.org/W2011289872","https://openalex.org/W1646323171","https://openalex.org/W2027424268","https://openalex.org/W2056635696","https://openalex.org/W2050622073","https://openalex.org/W2000982785","https://openalex.org/W2077684440","https://openalex.org/W1977192278"],"abstract_inverted_index":{"The":[0,37,48,112],"force":[1,19,38,69],"constants":[2,70,146],"and":[3,21,28,45,134],"equilibrium":[4],"geometry":[5,116],"of":[6],"water":[7],"were":[8,147],"calculated":[9,49],"ab":[10],"initio":[11],"from":[12,95],"Hartree-Fock":[13],"self-consistent":[14],"field":[15],"wavefunctions":[16],"using":[17],"the":[18,54,60,63,72,92,115,121,135,156,164,168,171],"method,":[20],"a":[22,24,29],"53/31,":[23],"73/3":[25],"+":[26,31,74,123],"1":[27],"95/41":[30,73,122],"2":[32,75,124],"gaussian":[33],"lobe":[34],"basis":[35,76,125,157],"set.":[36],"method":[39],"proved":[40],"to":[41,149,153],"be":[42,150],"very":[43,176],"economic":[44],"numerically":[46],"accurate.":[47],"values":[50,94],"agree":[51],"well":[52],"with":[53],"experimental":[55,93,136],"ones.":[56],"Especially":[57],"good":[58,119],"is":[59,117,175],"agreement":[61,113],"for":[62,71,120],"interaction":[64],"constant":[65],"Fr\u03b1":[66,86,105],".":[67],"Calculated":[68],"are:":[77,98],"Fr":[78,99],"=":[79,83,87,90,100,103,106,109,128,132,139,143],"9\u00b7158":[80],"mdyn/\u00e5,":[81,85],"F\u03b1":[82,102],"0\u00b78513":[84],"+0\u00b73007,":[88],"Frr":[89,108],"-0\u00b71724;":[91],"isotope":[96],"frequencies":[97],"8\u00b7456,":[101],"0\u00b7762,":[104],"+0\u00b7246,":[107],"-0\u00b7100":[110],"mdyn/\u00e5.":[111],"in":[114,155],"also":[118],"r":[126,137],"e":[127,138],"0\u00b79518":[129],"\u00e5,":[130,141],"\u03b1":[131,142],"107\u00b749\u00b0,":[133],"0\u00b79572":[140],"104\u00b752\u00b0.":[144],"Force":[145],"found":[148],"quite":[151],"insensitive":[152],"variation":[154],"functions,":[158],"all":[159],"three":[160],"sets":[161],"giving":[162],"almost":[163],"same":[165],"result.":[166],"On":[167],"other":[169],"hand,":[170],"dipole":[172],"moment":[173],"derivative":[174],"sensitive.":[177]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}