{"id":"https://openalex.org/W1995859930","doi":"https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1023::aid-jcc6>3.0.co;2-v","title":"Effects of electron correlation and spin projection on rotational barriers of trithiocarbenium ion [C(SH)3]+ and Radical Dication [C(SH)3]?,2+","display_name":"Effects of electron correlation and spin projection on rotational barriers of trithiocarbenium ion [C(SH)3]+ and Radical Dication [C(SH)3]?,2+","publication_year":1997,"publication_date":"1997-06-01","ids":{"openalex":"https://openalex.org/W1995859930","doi":"https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1023::aid-jcc6>3.0.co;2-v","mag":"1995859930"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199706)18:8<1023::aid-jcc6>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1023::aid-jcc6>3.0.co;2-v","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/A5053438967","display_name":"Rainer Glaser","orcid":"https://orcid.org/0000-0003-3673-3858"},"institutions":[{"id":"https://openalex.org/I76835614","display_name":"University of Missouri","ror":"https://ror.org/02ymw8z06","country_code":"US","type":"education","lineage":["https://openalex.org/I76835614"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Rainer Glaser","raw_affiliation_strings":["Department of Chemistry, University of Missouri\u2013Columbia, Columbia, Missouri 65211","Department of Chemistry , University of Missouri-Columbia , Columbia , Missouri , 65211"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Missouri\u2013Columbia, Columbia, Missouri 65211","institution_ids":["https://openalex.org/I76835614"]},{"raw_affiliation_string":"Department of Chemistry , University of Missouri-Columbia , Columbia , Missouri , 65211","institution_ids":["https://openalex.org/I76835614"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007744685","display_name":"Grace Shiahuy Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I76835614","display_name":"University of Missouri","ror":"https://ror.org/02ymw8z06","country_code":"US","type":"education","lineage":["https://openalex.org/I76835614"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Grace Shiahuy Chen","raw_affiliation_strings":["Department of Chemistry, University of Missouri\u2013Columbia, Columbia, Missouri 65211","Department of Chemistry , University of Missouri-Columbia , Columbia , Missouri , 65211"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Missouri\u2013Columbia, Columbia, Missouri 65211","institution_ids":["https://openalex.org/I76835614"]},{"raw_affiliation_string":"Department of Chemistry , University of Missouri-Columbia , Columbia , Missouri , 65211","institution_ids":["https://openalex.org/I76835614"]}]},{"author_position":"last","author":{"id":null,"display_name":"Hansj\ufffdrg Gr\ufffdtzmacher","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hansj\ufffdrg Gr\ufffdtzmacher","raw_affiliation_strings":["Institut f\u00fcr Anorganische Chemie, Eidgen\u00f6ssische Technische Hochschule, CH\u20108092 Z\u00fcrich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Institut f\u00fcr Anorganische Chemie, Eidgen\u00f6ssische Technische Hochschule, CH\u20108092 Z\u00fcrich, Switzerland","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5053438967"],"corresponding_institution_ids":["https://openalex.org/I76835614"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.2621,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.49820144,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"18","issue":"8","first_page":"1023","last_page":"1035"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9997000098228455,"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":0.9997000098228455,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.996999979019165,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9969000220298767,"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/dication","display_name":"Dication","score":0.8722928762435913},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7512291669845581},{"id":"https://openalex.org/keywords/radical-ion","display_name":"Radical ion","score":0.6659477353096008},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.5237947702407837},{"id":"https://openalex.org/keywords/annihilation","display_name":"Annihilation","score":0.49650341272354126},{"id":"https://openalex.org/keywords/unpaired-electron","display_name":"Unpaired electron","score":0.4935060739517212},{"id":"https://openalex.org/keywords/electron","display_name":"Electron","score":0.4861569106578827},{"id":"https://openalex.org/keywords/electronic-correlation","display_name":"Electronic correlation","score":0.48022040724754333},{"id":"https://openalex.org/keywords/bond-dissociation-energy","display_name":"Bond-dissociation energy","score":0.46333467960357666},{"id":"https://openalex.org/keywords/spin","display_name":"Spin (aerodynamics)","score":0.4473784863948822},{"id":"https://openalex.org/keywords/excited-state","display_name":"Excited state","score":0.432058721780777},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.3862164318561554},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.35978734493255615},{"id":"https://openalex.org/keywords/dissociation","display_name":"Dissociation (chemistry)","score":0.33197021484375},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.17518803477287292},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.1595107614994049},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.14501067996025085}],"concepts":[{"id":"https://openalex.org/C66009135","wikidata":"https://www.wikidata.org/wiki/Q5272330","display_name":"Dication","level":3,"score":0.8722928762435913},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7512291669845581},{"id":"https://openalex.org/C96444392","wikidata":"https://www.wikidata.org/wiki/Q1993452","display_name":"Radical ion","level":3,"score":0.6659477353096008},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.5237947702407837},{"id":"https://openalex.org/C201941533","wikidata":"https://www.wikidata.org/wiki/Q188721","display_name":"Annihilation","level":2,"score":0.49650341272354126},{"id":"https://openalex.org/C186927785","wikidata":"https://www.wikidata.org/wiki/Q374793","display_name":"Unpaired electron","level":3,"score":0.4935060739517212},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.4861569106578827},{"id":"https://openalex.org/C35052450","wikidata":"https://www.wikidata.org/wiki/Q2733663","display_name":"Electronic correlation","level":3,"score":0.48022040724754333},{"id":"https://openalex.org/C62396407","wikidata":"https://www.wikidata.org/wiki/Q863696","display_name":"Bond-dissociation energy","level":3,"score":0.46333467960357666},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.4473784863948822},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.432058721780777},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.3862164318561554},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35978734493255615},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.33197021484375},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.17518803477287292},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1595107614994049},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14501067996025085},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"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(199706)18:8<1023::aid-jcc6>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199706)18:8<1023::aid-jcc6>3.0.co;2-v","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":0.8700000047683716,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W135867663","https://openalex.org/W1487770936","https://openalex.org/W1516933842","https://openalex.org/W1547606796","https://openalex.org/W1556987346","https://openalex.org/W1963832546","https://openalex.org/W1965737335","https://openalex.org/W1965936818","https://openalex.org/W1966347334","https://openalex.org/W1968329031","https://openalex.org/W1970035075","https://openalex.org/W1974537245","https://openalex.org/W1979537683","https://openalex.org/W1983383201","https://openalex.org/W1984781904","https://openalex.org/W1985583109","https://openalex.org/W1986901508","https://openalex.org/W1987738067","https://openalex.org/W1996071027","https://openalex.org/W1997945672","https://openalex.org/W1998250932","https://openalex.org/W1999217790","https://openalex.org/W2002589368","https://openalex.org/W2002687196","https://openalex.org/W2004553351","https://openalex.org/W2012211924","https://openalex.org/W2022118835","https://openalex.org/W2023271753","https://openalex.org/W2024498451","https://openalex.org/W2030564910","https://openalex.org/W2031856796","https://openalex.org/W2039771796","https://openalex.org/W2042331933","https://openalex.org/W2042862955","https://openalex.org/W2043708333","https://openalex.org/W2044384476","https://openalex.org/W2047861302","https://openalex.org/W2060081715","https://openalex.org/W2062730178","https://openalex.org/W2063159929","https://openalex.org/W2064262385","https://openalex.org/W2065424037","https://openalex.org/W2067600085","https://openalex.org/W2069146581","https://openalex.org/W2070784681","https://openalex.org/W2074494008","https://openalex.org/W2075847017","https://openalex.org/W2083835773","https://openalex.org/W2087886124","https://openalex.org/W2087900520","https://openalex.org/W2116760739","https://openalex.org/W2227625385","https://openalex.org/W2336978776","https://openalex.org/W2627054538","https://openalex.org/W2798322840","https://openalex.org/W2949906808","https://openalex.org/W2951693192","https://openalex.org/W2951935250","https://openalex.org/W2984501823","https://openalex.org/W4230870696","https://openalex.org/W4245716416","https://openalex.org/W4249596694","https://openalex.org/W4366444472"],"related_works":["https://openalex.org/W1970508155","https://openalex.org/W1991650163","https://openalex.org/W2095856071","https://openalex.org/W2059202604","https://openalex.org/W2132858804","https://openalex.org/W2047533943","https://openalex.org/W2058999559","https://openalex.org/W1975577323","https://openalex.org/W2077518138","https://openalex.org/W2082204940"],"abstract_inverted_index":{"Theoretical":[0],"level":[1,141,147],"dependencies":[2],"are":[3,29,109,179,208],"discussed":[4],"of":[5,12,18,37,42,46,68,85,93,113,115,126,132,145,194,201,227,253],"relative":[6,127],"isomer":[7],"stabilities":[8],"and":[9,17,25,103,107,118,129,172,182,243,286,296],"rotational":[10,130],"barriers":[11,131],"trithiomethyl":[13],"cation":[14],"[C(SH)3]+":[15,49],"(a)":[16],"radical":[19,34,134],"dication":[20],"[C(SH3)]\u22c5,2+":[21],"(b).":[22],"Spin":[23],"polarization":[24,83,242],"dynamic":[26],"electron":[27,39,54,62,119],"correlation":[28,120],"very":[30],"important":[31,198,234],"for":[32,123,160,235],"the":[33,43,51,60,66,69,77,94,104,124,133,143,176,225,265,274,293],"dictation.":[35,70],"Removal":[36],"an":[38,57],"from":[40],"one":[41],"degenerate":[44],"\u03c0-HOMOs":[45],"C3h":[47],"symmetric":[48],"stabilizes":[50],"remaining":[52],"\u03c0":[53,73],"to":[55,89,168,279,283],"such":[56],"extent":[58],"that":[59,192,224,238,246],"unpaired":[61],"is":[63,121,166,197],"not":[64,158],"in":[65,150,187,199,264,288],"HOMO":[67],"The":[71,111,136,270],"radial":[72],"MO's":[74],"\u201cdiving":[75],"below":[76],"Fermi":[78],"level\u201d":[79],"facilitates":[80],"strong":[81],"spin":[82,98,101,116,161,195,228,241,284],"because":[84],"its":[86],"energetic":[87],"proximity":[88],"\u03c3":[90,206,254],"MOs.":[91],"Projection":[92],"first":[95],"three":[96],"higher":[97],"states":[99],"eliminates":[100],"contaminations,":[102],"terms":[105],"E(PUHF(s+3))-E(UHF)":[106],"E(PMP4(s+3))-E(MP4)":[108,177],"discussed.":[110],"combination":[112],"annihilation":[114,193,226],"contamination":[117,162,285],"essential":[122],"determination":[125],"energies":[128],"dication.":[135],"results":[137,144,271],"obtained":[138,272],"at":[139],"this":[140],"match":[142],"high":[146],"QCISD(T)":[148],"calculations":[149],"a":[151],"near-quantitative":[152],"fashion.":[153],"Perturbation":[154],"theory":[155,260],"alone":[156],"does":[157],"correct":[159],"even":[163,244],"if":[164,245],"it":[165],"carried":[167],"full":[169],"fourth":[170],"order":[171],"includes":[173],"triple":[174],"excitations;":[175],"values":[178],"all":[180],"negative":[181],"can":[183,230],"exceed":[184],"5":[185],"kcal/mol":[186],"magnitude.":[188],"Previous":[189],"studies":[190],"showed":[191],"contaminations":[196,229],"regions":[200],"potential":[202,266],"energy":[203,267],"surfaces":[204],"where":[205],"bonds":[207],"broken":[209],"(homolytic":[210],"dissociation),":[211],"formed":[212],"(radical":[213],"addition),":[214],"or":[215,251],"both":[216],"(H":[217],"abstraction":[218],"by":[219],"radical).":[220],"Our":[221],"findings":[222],"stress":[223],"be":[231,280],"just":[232],"as":[233],"any":[236],"process":[237,247],"greatly":[239],"alters":[240],"proceeds":[248],"without":[249],"breaking":[250],"forming":[252],"bonds.":[255],"For":[256],"comparison,":[257],"density":[258],"functional":[259],"also":[261],"was":[262],"employed":[263],"surface":[268],"analyses.":[269],"with":[273,292],"B3LYP":[275],"formalism":[276],"were":[277],"found":[278],"less":[281],"susceptible":[282],"resulted":[287],"rather":[289],"good":[290],"agreement":[291],"best":[294],"pertubation":[295],"configuration":[297],"interaction":[298],"results.":[299],"\u00a9":[300],"1997":[301,311],"John":[302],"Wiley":[303],"&":[304],"Sons,":[305],"Inc.":[306],"J":[307],"Comput":[308],"Chem":[309],"18:1023\u20131035,":[310]},"counts_by_year":[{"year":2022,"cited_by_count":1}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2025-10-10T00:00:00"}
