{"id":"https://openalex.org/W2002165508","doi":"https://doi.org/10.1063/1.1287274","title":"Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: Study of the van der Waals complex He\u2013CH4","display_name":"Applications of a variational coupled-electron pair approach to the calculation of intermolecular interaction in the framework of the VB theory: Study of the van der Waals complex He\u2013CH4","publication_year":2000,"publication_date":"2000-10-22","ids":{"openalex":"https://openalex.org/W2002165508","doi":"https://doi.org/10.1063/1.1287274","mag":"2002165508"},"language":"en","primary_location":{"id":"doi:10.1063/1.1287274","doi":"https://doi.org/10.1063/1.1287274","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1287274","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","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/A5062885378","display_name":"Roberto Specchio","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Roberto Specchio","raw_affiliation_strings":["Dipartimento di Chimica Fisica ed Elettrochimica and Centro CNR\u2013CSRSRC, Universit\u00e0 degli Studi di Milano, via Golgi 19-20133 Milano, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Fisica ed Elettrochimica and Centro CNR\u2013CSRSRC, Universit\u00e0 degli Studi di Milano, via Golgi 19-20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012343103","display_name":"Antonino Famulari","orcid":"https://orcid.org/0000-0001-5287-1092","observed_orcids":["https://orcid.org/0000-0001-5287-1092"]},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Antonino Famulari","raw_affiliation_strings":["Dipartimento di Chimica Fisica ed Elettrochimica and Centro CNR\u2013CSRSRC, Universit\u00e0 degli Studi di Milano, via Golgi 19-20133 Milano, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Fisica ed Elettrochimica and Centro CNR\u2013CSRSRC, Universit\u00e0 degli Studi di Milano, via Golgi 19-20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072638903","display_name":"Rocco Martinazzo","orcid":"https://orcid.org/0000-0002-1077-251X","observed_orcids":["https://orcid.org/0000-0002-1077-251X"]},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Rocco Martinazzo","raw_affiliation_strings":["Dipartimento di Chimica Fisica ed Elettrochimica and Centro CNR\u2013CSRSRC, Universit\u00e0 degli Studi di Milano, via Golgi 19-20133 Milano, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Fisica ed Elettrochimica and Centro CNR\u2013CSRSRC, Universit\u00e0 degli Studi di Milano, via Golgi 19-20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110842718","display_name":"Mario Raimondi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I189158943","display_name":"University of Milan","ror":"https://ror.org/00wjc7c48","country_code":"IT","type":"education","lineage":["https://openalex.org/I189158943"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Mario Raimondi","raw_affiliation_strings":["Dipartimento di Chimica Fisica ed Elettrochimica and Centro CNR\u2013CSRSRC, Universit\u00e0 degli Studi di Milano, via Golgi 19-20133 Milano, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Fisica ed Elettrochimica and Centro CNR\u2013CSRSRC, Universit\u00e0 degli Studi di Milano, via Golgi 19-20133 Milano, Italy","institution_ids":["https://openalex.org/I189158943"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I189158943"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":1.6595,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.81772941,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"113","issue":"16","first_page":"6724","last_page":"6735"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9937000274658203,"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":0.9937000274658203,"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":0.003800000064074993,"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":0.0007999999797903001,"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/intermolecular-interactions","display_name":"intermolecular interactions","score":0.722000002861023},{"id":"https://openalex.org/keywords/van-der-waals-complexes","display_name":"van der Waals complexes","score":0.8899999856948853},{"id":"https://openalex.org/keywords/electron-correlation","display_name":"electron correlation","score":0.8880000114440918},{"id":"https://openalex.org/keywords/basis-set-superposition-error","display_name":"basis set superposition error","score":0.9380000233650208},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.8970000147819519},{"id":"https://openalex.org/keywords/rotationally-inelastic-scattering","display_name":"rotationally inelastic scattering","score":0.7590000033378601},{"id":"https://openalex.org/keywords/state-to-state-cross-sections","display_name":"state-to-state cross sections","score":0.8690000176429749},{"id":"https://openalex.org/keywords/methane","display_name":"methane","score":0.5059999823570251},{"id":"https://openalex.org/keywords/helium","display_name":"helium","score":0.9319999814033508}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.6969689726829529},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.5671124458312988},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.5307286381721497},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5290851593017578},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.520932137966156},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.45905956625938416},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.4277816414833069},{"id":"https://openalex.org/C33267525","wikidata":"https://www.wikidata.org/wiki/Q3977884","display_name":"Van der Waals surface","level":5,"score":0.4172624349594116},{"id":"https://openalex.org/C73683733","wikidata":"https://www.wikidata.org/wiki/Q166879","display_name":"Van der Waals radius","level":4,"score":0.40799087285995483},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.4005405306816101},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.37498289346694946},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.3625609278678894},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.28492212295532227}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/1.1287274","doi":"https://doi.org/10.1063/1.1287274","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1287274","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":"pmh:oai:re.public.polimi.it:11311/568848","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/11311/568848","pdf_url":null,"source":{"id":"https://openalex.org/S4306400312","display_name":"Virtual Community of Pathological Anatomy (University of Castilla La Mancha)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I79189158","host_organization_name":"University of Castilla-La Mancha","host_organization_lineage":["https://openalex.org/I79189158"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"display_name":"Affordable and clean energy","score":0.8399999737739563,"id":"https://metadata.un.org/sdg/7"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":34,"referenced_works":["https://openalex.org/W1539782629","https://openalex.org/W1647486193","https://openalex.org/W1966235871","https://openalex.org/W1968684002","https://openalex.org/W1976671486","https://openalex.org/W1977893342","https://openalex.org/W1984268956","https://openalex.org/W1984526313","https://openalex.org/W1986114924","https://openalex.org/W1987277953","https://openalex.org/W1994703491","https://openalex.org/W2014209007","https://openalex.org/W2016445580","https://openalex.org/W2017360277","https://openalex.org/W2022950330","https://openalex.org/W2023121071","https://openalex.org/W2027255486","https://openalex.org/W2032879659","https://openalex.org/W2038313548","https://openalex.org/W2039231951","https://openalex.org/W2040134477","https://openalex.org/W2043752801","https://openalex.org/W2053940560","https://openalex.org/W2059433836","https://openalex.org/W2060514313","https://openalex.org/W2067040473","https://openalex.org/W2076526812","https://openalex.org/W2084352099","https://openalex.org/W2085452238","https://openalex.org/W2090360531","https://openalex.org/W2090765455","https://openalex.org/W2156072824","https://openalex.org/W2172026094","https://openalex.org/W4230607215"],"related_works":["https://openalex.org/W1969178306","https://openalex.org/W2040181313","https://openalex.org/W1974033720","https://openalex.org/W2094068045","https://openalex.org/W2079679729","https://openalex.org/W2020200918","https://openalex.org/W2022450294","https://openalex.org/W1675163217","https://openalex.org/W2313553391","https://openalex.org/W1982745421"],"abstract_inverted_index":{"A":[0],"general":[1],"nonorthogonal":[2],"coupled":[3],"electron":[4,11,66],"pair":[5,67],"approach":[6,68],"for":[7,21,31,183],"the":[8,42,45,48,52,64,72,78,88,101,104,107,119,131,136,141,144,159,166,199],"evaluation":[9],"of":[10,41,47,51,58,81,106,118,126,138,140,143,151,158,168,178,187],"correlation":[12],"contribution":[13],"is":[14,26,44,113,162,173],"presented":[15],"in":[16,77,94,175],"details.":[17],"The":[18,38,115,154,193],"self-consistent":[19],"field":[20],"molecular":[22],"interactions":[23],"wave":[24,54],"function":[25,55],"used":[27,163],"as":[28,85],"reference":[29],"state":[30],"a":[32,59,95,123,148,169],"multistructure":[33],"valence":[34],"bond":[35],"(VB)":[36],"calculation.":[37],"central":[39],"idea":[40],"method":[43],"optimization":[46],"virtual":[49],"space":[50],"VB":[53],"by":[56],"means":[57],"procedure":[60],"very":[61],"close":[62],"to":[63,86,103,135,164],"independent":[65],"(IEPA)":[69],"scheme.":[70],"All":[71],"orbitals":[73],"employed":[74,174],"are":[75,196],"expanded":[76],"basis":[79,89],"set":[80,90],"their":[82],"fragment":[83],"so":[84],"exclude":[87],"superposition":[91],"error":[92],"(BSSE)":[93],"priori":[96],"fashion.":[97],"As":[98],"an":[99],"example,":[100],"application":[102],"study":[105],"van":[108],"der":[109],"Waals":[110],"complex":[111,161],"He\u2013CH4":[112,160],"reported.":[114],"equilibrium":[116],"geometry":[117],"system":[120],"occurs":[121],"at":[122],"He\u2013C":[124],"distance":[125],"3.6":[127],"\u00c5":[128],",":[129],"with":[130,147,190,198],"He":[132],"atom":[133],"pointing":[134],"center":[137],"one":[139],"faces":[142],"CH4":[145],"molecule,":[146],"well":[149],"depth":[150],"19":[152],"cm\u22121.":[153],"potential":[155,170],"energy":[156],"surface":[157],"determine":[165],"parameters":[167],"model":[171],"which":[172],"close-coupling":[176],"calculations":[177],"integral":[179],"state-to-state":[180],"cross":[181],"sections":[182],"rotationally":[184],"inelastic":[185],"scattering":[186],"methane":[188],"molecules":[189],"helium":[191],"atoms.":[192],"predicted":[194],"values":[195],"compared":[197],"available":[200],"experimental":[201],"data.":[202]},"counts_by_year":[],"updated_date":"2026-10-10T09:11:00.788812","created_date":"2025-10-10T00:00:00"}