{"id":"https://openalex.org/W1968197875","doi":"https://doi.org/10.1002/qua.23061","title":"CCSD(T)\u2010F12 investigations on HBNH and its isotopologues","display_name":"CCSD(T)\u2010F12 investigations on HBNH and its isotopologues","publication_year":2011,"publication_date":"2011-04-11","ids":{"openalex":"https://openalex.org/W1968197875","doi":"https://doi.org/10.1002/qua.23061","mag":"1968197875"},"language":"en","primary_location":{"id":"doi:10.1002/qua.23061","doi":"https://doi.org/10.1002/qua.23061","is_oa":true,"landing_page_url":"https://doi.org/10.1002/qua.23061","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/qua.23061","source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/qua.23061","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038517235","display_name":"Vincent Brites","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2800365227","display_name":"Paris-Est Sup","ror":"https://ror.org/0268ecp52","country_code":"FR","type":"education","lineage":["https://openalex.org/I2800365227"]},{"id":"https://openalex.org/I4210160945","display_name":"Laboratoire Mod\u00e9lisation et Simulation Multi-Echelle","ror":"https://ror.org/04rrzfd14","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I197681013","https://openalex.org/I2800365227","https://openalex.org/I4210095849","https://openalex.org/I4210154111","https://openalex.org/I4210160945"]},{"id":"https://openalex.org/I4405278519","display_name":"P\u00f4le de recherche et d'enseignement sup\u00e9rieur Universit\u00e9 Paris-Est","ror":"https://ror.org/005hkz789","country_code":"FR","type":"education","lineage":["https://openalex.org/I2800365227","https://openalex.org/I4405278519"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Vincent Brites","raw_affiliation_strings":["Universite\u0301 Paris-Est, Laboratoire Modelisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Valle\u0301e, France","Laboratoire de Mod\u00e9lisation et Simulation Multi Echelle"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universite\u0301 Paris-Est, Laboratoire Modelisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Valle\u0301e, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2800365227","https://openalex.org/I4210160945","https://openalex.org/I4405278519"]},{"raw_affiliation_string":"Laboratoire de Mod\u00e9lisation et Simulation Multi Echelle","institution_ids":["https://openalex.org/I4210160945"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000139359","display_name":"C\u00e9line L\u00e9onard","orcid":"https://orcid.org/0000-0003-0303-3505","observed_orcids":["https://orcid.org/0000-0003-0303-3505"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2800365227","display_name":"Paris-Est Sup","ror":"https://ror.org/0268ecp52","country_code":"FR","type":"education","lineage":["https://openalex.org/I2800365227"]},{"id":"https://openalex.org/I4210160945","display_name":"Laboratoire Mod\u00e9lisation et Simulation Multi-Echelle","ror":"https://ror.org/04rrzfd14","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I197681013","https://openalex.org/I2800365227","https://openalex.org/I4210095849","https://openalex.org/I4210154111","https://openalex.org/I4210160945"]},{"id":"https://openalex.org/I4405278519","display_name":"P\u00f4le de recherche et d'enseignement sup\u00e9rieur Universit\u00e9 Paris-Est","ror":"https://ror.org/005hkz789","country_code":"FR","type":"education","lineage":["https://openalex.org/I2800365227","https://openalex.org/I4405278519"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"C\u00e9line L\u00e9onard","raw_affiliation_strings":["Universite\u0301 Paris-Est, Laboratoire Modelisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Valle\u0301e, France","Laboratoire de Mod\u00e9lisation et Simulation Multi Echelle"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universite\u0301 Paris-Est, Laboratoire Modelisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Valle\u0301e, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2800365227","https://openalex.org/I4210160945","https://openalex.org/I4405278519"]},{"raw_affiliation_string":"Laboratoire de Mod\u00e9lisation et Simulation Multi Echelle","institution_ids":["https://openalex.org/I4210160945"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5000139359"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2800365227","https://openalex.org/I4210160945","https://openalex.org/I4405278519"],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":null,"fwci":0.8679,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.70205201,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"112","issue":"9","first_page":"2051","last_page":"2061"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8008000254631042,"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":0.8008000254631042,"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":0.13459999859333038,"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/T11111","display_name":"Spectroscopy and Laser Applications","score":0.011800000444054604,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/isomerization","display_name":"isomerization","score":0.6899999976158142},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.8899999856948853},{"id":"https://openalex.org/keywords/rovibrational-levels","display_name":"rovibrational energy levels","score":0.9150000214576721},{"id":"https://openalex.org/keywords/isotopologues","display_name":"isotopologues","score":0.9639999866485596},{"id":"https://openalex.org/keywords/ccsd-t-f12","display_name":"CCSD(T)-F12","score":0.7789999842643738},{"id":"https://openalex.org/keywords/analytical-potential-energy-surface","display_name":"analytical potential energy surface","score":0.6909999847412109},{"id":"https://openalex.org/keywords/equilibrium-structure","display_name":"equilibrium geometry","score":0.6639999747276306},{"id":"https://openalex.org/keywords/x-1sigma-state","display_name":"X 1\u03a3+ state","score":0.6299999952316284}],"concepts":[{"id":"https://openalex.org/C167812310","wikidata":"https://www.wikidata.org/wiki/Q3492913","display_name":"Rotational\u2013vibrational spectroscopy","level":3,"score":0.9679330587387085},{"id":"https://openalex.org/C13934619","wikidata":"https://www.wikidata.org/wiki/Q2198720","display_name":"Isotopologue","level":3,"score":0.9237862825393677},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.6691501140594482},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5604627132415771},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.531139075756073},{"id":"https://openalex.org/C53104380","wikidata":"https://www.wikidata.org/wiki/Q4327971","display_name":"Zero-point energy","level":2,"score":0.5227294564247131},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4844910800457001},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.48218217492103577},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.43845880031585693},{"id":"https://openalex.org/C2777197226","wikidata":"https://www.wikidata.org/wiki/Q151446","display_name":"Propyne","level":2,"score":0.43718913197517395},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40132734179496765},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.223626971244812},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.164194256067276},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.12333065271377563},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/qua.23061","doi":"https://doi.org/10.1002/qua.23061","is_oa":true,"landing_page_url":"https://doi.org/10.1002/qua.23061","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/qua.23061","source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-00692604v1","doi":null,"is_oa":false,"landing_page_url":"https://hal.science/hal-00692604","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"International Journal of Quantum Chemistry, 2012, 112 (9), pp.2051-2061. &#x27E8;10.1002/qua.23061&#x27E9;","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1002/qua.23061","doi":"https://doi.org/10.1002/qua.23061","is_oa":true,"landing_page_url":"https://doi.org/10.1002/qua.23061","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/qua.23061","source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1968197875.pdf","grobid_xml":"https://content.openalex.org/works/W1968197875.grobid-xml"},"referenced_works_count":25,"referenced_works":["https://openalex.org/W1971539277","https://openalex.org/W1972014877","https://openalex.org/W1983185018","https://openalex.org/W1985053924","https://openalex.org/W1985091280","https://openalex.org/W1995248211","https://openalex.org/W1997401575","https://openalex.org/W1997675675","https://openalex.org/W1998970054","https://openalex.org/W2010216141","https://openalex.org/W2010496927","https://openalex.org/W2012830152","https://openalex.org/W2020835918","https://openalex.org/W2027784491","https://openalex.org/W2029765373","https://openalex.org/W2031822428","https://openalex.org/W2042238815","https://openalex.org/W2069006374","https://openalex.org/W2072742191","https://openalex.org/W2091825943","https://openalex.org/W2104889192","https://openalex.org/W2949694916","https://openalex.org/W2949888246","https://openalex.org/W2949999788","https://openalex.org/W4253422416"],"related_works":["https://openalex.org/W1612613449","https://openalex.org/W2775964819","https://openalex.org/W2089398307","https://openalex.org/W4405865389","https://openalex.org/W2044156645","https://openalex.org/W4297184417","https://openalex.org/W1998024548","https://openalex.org/W2944010797","https://openalex.org/W2093018599","https://openalex.org/W2152159940"],"abstract_inverted_index":{"Abstract":[0],"CCSD(T)\u2010F12":[1],"ab":[2],"initio":[3],"computations":[4],"are":[5,45,95],"performed":[6],"to":[7,122],"investigate":[8],"the":[9,17,23,29,40,50,62,65,72,82,98,115,126],"isomerization":[10],"path":[11],"between":[12],"HBNH":[13],"and":[14,16,35,88,102],"BNH2,":[15],"six\u2010dimensional":[18],"potential":[19,73],"energy":[20,74,84,93,117],"surface":[21,75],"of":[22,28,43,58,64,71,81,86,114,119],"electronic":[24],"ground":[25],"state":[26],"X\u03031\u03a3+":[27],"linear":[30],"isomer.":[31],"The":[32,68,90],"equilibrium":[33],"geometries":[34],"harmonic":[36],"wavenumbers":[37],"obtained":[38],"at":[39],"CCSD(T)\u2010F12a/aug\u2010cc\u2010pVTZ":[41],"level":[42],"theory":[44],"nearly":[46],"those":[47],"computed":[48,91],"with":[49,54,97],"CCSD(T)/aug\u2010cc\u2010pV5Z":[51],"level,":[52],"but":[53],"a":[55,103],"smaller":[56],"amount":[57],"CPU":[59],"time":[60],"for":[61],"evaluation":[63],"total":[66],"energy.":[67,129],"analytical":[69],"representation":[70],"is":[76,106],"used":[77],"in":[78],"variational":[79],"calculations":[80],"rovibrational":[83,92,116],"levels":[85,94,118],"H11BNH":[87,120],"isotopologues.":[89],"compared":[96],"available":[99],"experimental":[100],"data,":[101],"good":[104],"agreement":[105],"generally":[107],"noticed.":[108],"We":[109],"also":[110],"propose":[111],"an":[112],"assignment":[113],"up":[121],"3000":[123],"cm\u22121":[124],"above":[125],"zero":[127],"point":[128],"\u00a9":[130],"2011":[131],"Wiley":[132],"Periodicals,":[133],"Inc.":[134],"Int":[135],"J":[136],"Quantum":[137],"Chem,":[138],"2012":[139]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2026-10-25T09:29:13.331239","created_date":"2016-06-24T00:00:00"}
