{"id":"https://openalex.org/W2074587676","doi":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<835::aid-jcc7>3.0.co;2-t","title":"Density functional Gaussian-type orbital approach in theoretical study of S2F2 isomerization","display_name":"Density functional Gaussian-type orbital approach in theoretical study of S2F2 isomerization","publication_year":1996,"publication_date":"1996-05-01","ids":{"openalex":"https://openalex.org/W2074587676","doi":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<835::aid-jcc7>3.0.co;2-t","mag":"2074587676"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199605)17:7<835::aid-jcc7>3.0.co;2-t","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<835::aid-jcc7>3.0.co;2-t","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/A5110055173","display_name":"Branko S. Jursic","orcid":null},"institutions":[{"id":"https://openalex.org/I192396691","display_name":"University of New Orleans","ror":"https://ror.org/034mtvk83","country_code":"US","type":"education","lineage":["https://openalex.org/I192396691","https://openalex.org/I2799628689"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Branko S. Jursic","raw_affiliation_strings":["Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148","Department of Chemistry University of New Orleans, New Orleans, Louisiana 70148"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148","institution_ids":["https://openalex.org/I192396691"]},{"raw_affiliation_string":"Department of Chemistry University of New Orleans, New Orleans, Louisiana 70148","institution_ids":["https://openalex.org/I192396691"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5110055173"],"corresponding_institution_ids":["https://openalex.org/I192396691"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":11.2908,"has_fulltext":false,"cited_by_count":54,"citation_normalized_percentile":{"value":0.99218963,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"17","issue":"7","first_page":"835","last_page":"840"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9995999932289124,"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":0.9995999932289124,"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/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9965000152587891,"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/isomerization","display_name":"Isomerization","score":0.8372712731361389},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.7871646881103516},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6606007814407349},{"id":"https://openalex.org/keywords/hybrid-functional","display_name":"Hybrid functional","score":0.6460211277008057},{"id":"https://openalex.org/keywords/gaussian","display_name":"Gaussian","score":0.6336150765419006},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.5524941682815552},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5294905304908752},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4699419140815735},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3592405617237091},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3573300838470459},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2821233868598938},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14911344647407532},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.11062970757484436},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.054742515087127686}],"concepts":[{"id":"https://openalex.org/C126661725","wikidata":"https://www.wikidata.org/wiki/Q903420","display_name":"Isomerization","level":3,"score":0.8372712731361389},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.7871646881103516},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6606007814407349},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.6460211277008057},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.6336150765419006},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.5524941682815552},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5294905304908752},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4699419140815735},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3592405617237091},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3573300838470459},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2821233868598938},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14911344647407532},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.11062970757484436},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.054742515087127686},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199605)17:7<835::aid-jcc7>3.0.co;2-t","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199605)17:7<835::aid-jcc7>3.0.co;2-t","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":[{"score":0.8899999856948853,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W650701726","https://openalex.org/W1516933842","https://openalex.org/W1550061415","https://openalex.org/W1972729531","https://openalex.org/W1977564713","https://openalex.org/W1985305274","https://openalex.org/W2002469619","https://openalex.org/W2009556603","https://openalex.org/W2011079470","https://openalex.org/W2022772618","https://openalex.org/W2023271753","https://openalex.org/W2024405014","https://openalex.org/W2035087097","https://openalex.org/W2038533471","https://openalex.org/W2046460559","https://openalex.org/W2050727132","https://openalex.org/W2057664629","https://openalex.org/W2064262385","https://openalex.org/W2086148551","https://openalex.org/W2086957099","https://openalex.org/W2095176003","https://openalex.org/W2123298448","https://openalex.org/W2160843192","https://openalex.org/W2176415433","https://openalex.org/W2325597183","https://openalex.org/W2331727781","https://openalex.org/W2942723430","https://openalex.org/W2951672535","https://openalex.org/W2984501823"],"related_works":["https://openalex.org/W2071965345","https://openalex.org/W3127016026","https://openalex.org/W2025208242","https://openalex.org/W1981189860","https://openalex.org/W2027226851","https://openalex.org/W1991357896","https://openalex.org/W2056258795","https://openalex.org/W2963802160","https://openalex.org/W2018369371","https://openalex.org/W1969666510"],"abstract_inverted_index":{"The":[0,84,99],"structures":[1],"of":[2,25,51],"two":[3],"isomers,":[4],"difluorodisulfane":[5],"(FSSF)":[6],"and":[7,10,42,44,95,102],"thiothionylfluoride":[8],"(SSF2),":[9],"the":[11,80,103,107,121],"corresponding":[12],"transition":[13],"structure":[14],"were":[15,28,87,109],"generated":[16],"with":[17,38,55,79,89,120],"density":[18],"functional":[19],"theory":[20],"(DFT)":[21],"methods.":[22],"Three":[23],"groups":[24],"DFT":[26],"methods":[27,46],"used:":[29],"local":[30],"(Local":[31],"Spin":[32],"Density":[33],"Approximation,":[34],"LSDA),":[35],"nonlocal":[36,56],"(local":[37],"gradient":[39],"corrections;":[40],"BLYP":[41],"BP86),":[43],"hybrid":[45,123],"that":[47,114],"include":[48],"a":[49],"mixture":[50],"Hartree-Fock":[52,92],"(HF)":[53],"exchange":[54],"correlation":[57],"(Becke3BLYP,":[58],"Becke3P86).":[59],"An":[60],"extended":[61],"basis":[62,82],"set":[63],"[6-311":[64],"+":[65,66],"G(3df)]":[67],"was":[68,112],"used":[69],"for":[70,106,126],"all":[71],"calculations,":[72],"although":[73],"satisfactory":[74],"results":[75],"can":[76,117],"be":[77,118],"obtained":[78,86,97,119],"6-311G(d)":[81],"set.":[83],"geometries":[85,116,134],"compared":[88],"both":[90],"restricted":[91],"(RHF)":[93],"calculated":[94],"experimentally":[96],"values.":[98],"energy":[100],"outcome":[101],"activation":[104],"barrier":[105],"isomerization":[108],"evaluated.":[110],"It":[111],"determined":[113],"excellent":[115],"Becke3B86":[122],"method,":[124],"whereas":[125],"reasonable":[127],"energies":[128],"MP2":[129],"single-point":[130],"calculations":[131],"on":[132],"these":[133],"are":[135],"necessary.":[136],"\u00a9":[137],"1996":[138],"by":[139],"John":[140],"Wiley":[141],"&":[142],"Sons,":[143],"Inc.":[144]},"counts_by_year":[{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}