{"id":"https://openalex.org/W832833535","doi":null,"title":"Semiempirische Verfahren mit Orthogonalisierungskorrekturen: Die OM3 Methode","display_name":"Semiempirische Verfahren mit Orthogonalisierungskorrekturen: Die OM3 Methode","publication_year":2003,"publication_date":"2003-01-01","ids":{"openalex":"https://openalex.org/W832833535","mag":"832833535"},"language":"de","primary_location":{"id":"pmh:oai:docserv.uni-duesseldorf.de:2278","doi":null,"is_oa":false,"landing_page_url":"https://docserv.uni-duesseldorf.de/servlets/DocumentServlet?id=2278","pdf_url":null,"source":{"id":"https://openalex.org/S4406922359","display_name":"Univ. Duesseldorf: Duesseldorfer Dokumenten- und Publikationsserver","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dissertation"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":[],"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/A5072596191","display_name":"Mirjam Scholten","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Mirjam Scholten","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5072596191"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":29,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9990000128746033,"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":0.9990000128746033,"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":0.00019999999494757503,"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/T12191","display_name":"Physical Organic Chemistry and Reaction Kinetics","score":0.0,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/semi-empirical-molecular-orbital-calculations","display_name":"semiempirical molecular orbital calculations","score":0.7760000228881836},{"id":"https://openalex.org/keywords/fock-matrix","display_name":"Fock matrix","score":0.5950000286102295},{"id":"https://openalex.org/keywords/parameter-optimization","display_name":"parameter optimization","score":0.5889999866485596},{"id":"https://openalex.org/keywords/electronically-excited-states","display_name":"excited electronic states","score":0.6769999861717224},{"id":"https://openalex.org/keywords/steric-effects","display_name":"steric effects","score":0.8330000042915344},{"id":"https://openalex.org/keywords/pauli-repulsion","display_name":"Pauli repulsion","score":0.9110000133514404},{"id":"https://openalex.org/keywords/mndo","display_name":"MNDO","score":0.3619999885559082},{"id":"https://openalex.org/keywords/am1","display_name":"AM1","score":0.9739999771118164},{"id":"https://openalex.org/keywords/cndo","display_name":"CNDO","score":0.328000009059906}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5524036288261414},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3836904764175415}],"mesh":[],"locations_count":4,"locations":[{"id":"pmh:oai:docserv.uni-duesseldorf.de:2278","doi":null,"is_oa":false,"landing_page_url":"https://docserv.uni-duesseldorf.de/servlets/DocumentServlet?id=2278","pdf_url":null,"source":{"id":"https://openalex.org/S4406922359","display_name":"Univ. Duesseldorf: Duesseldorfer Dokumenten- und Publikationsserver","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dissertation"},{"id":"pmh:oai:edoc.mpg.de:123735","doi":null,"is_oa":false,"landing_page_url":"http://edoc.mpg.de/123735","pdf_url":null,"source":{"id":"https://openalex.org/S4406922265","display_name":"Max Planck Institute for Plasma Physics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"PhD-Thesis"},{"id":"pmh:oai:pure.mpg.de:item_1469889","doi":null,"is_oa":false,"landing_page_url":"https://hdl.handle.net/11858/00-001M-0000-000F-98C1-F","pdf_url":null,"source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"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/doctoralThesis"},{"id":"mag:832833535","doi":null,"is_oa":false,"landing_page_url":"https://docserv.uni-duesseldorf.de/servlets/DerivateServlet/Derivate-2278/278.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":106,"referenced_works":["https://openalex.org/W145587106","https://openalex.org/W838248394","https://openalex.org/W1513923893","https://openalex.org/W1515907215","https://openalex.org/W1548606840","https://openalex.org/W1570931682","https://openalex.org/W1671860850","https://openalex.org/W1965737335","https://openalex.org/W1967109287","https://openalex.org/W1967907933","https://openalex.org/W1970148666","https://openalex.org/W1973570552","https://openalex.org/W1973934867","https://openalex.org/W1975244747","https://openalex.org/W1975291195","https://openalex.org/W1977822596","https://openalex.org/W1981024889","https://openalex.org/W1981115583","https://openalex.org/W1981986751","https://openalex.org/W1984163132","https://openalex.org/W1987592858","https://openalex.org/W1988078239","https://openalex.org/W1989293249","https://openalex.org/W1997080778","https://openalex.org/W2000253518","https://openalex.org/W2001388659","https://openalex.org/W2001703421","https://openalex.org/W2001834673","https://openalex.org/W2004303971","https://openalex.org/W2004394019","https://openalex.org/W2005975841","https://openalex.org/W2006588722","https://openalex.org/W2008024934","https://openalex.org/W2008558900","https://openalex.org/W2011079470","https://openalex.org/W2011414783","https://openalex.org/W2011805684","https://openalex.org/W2012982996","https://openalex.org/W2013857153","https://openalex.org/W2014003741","https://openalex.org/W2019104854","https://openalex.org/W2019356509","https://openalex.org/W2021309177","https://openalex.org/W2024556479","https://openalex.org/W2025495088","https://openalex.org/W2027408247","https://openalex.org/W2027815611","https://openalex.org/W2028495442","https://openalex.org/W2028730508","https://openalex.org/W2028881756","https://openalex.org/W2030460067","https://openalex.org/W2030489166","https://openalex.org/W2031731012","https://openalex.org/W2032861628","https://openalex.org/W2033577390","https://openalex.org/W2034189936","https://openalex.org/W2034336667","https://openalex.org/W2040195084","https://openalex.org/W2040773941","https://openalex.org/W2041038474","https://openalex.org/W2044318934","https://openalex.org/W2044936937","https://openalex.org/W2045316405","https://openalex.org/W2046577164","https://openalex.org/W2049362379","https://openalex.org/W2049704162","https://openalex.org/W2050635191","https://openalex.org/W2052526071","https://openalex.org/W2053856735","https://openalex.org/W2054379683","https://openalex.org/W2057491831","https://openalex.org/W2058515988","https://openalex.org/W2062475402","https://openalex.org/W2063557066","https://openalex.org/W2063665127","https://openalex.org/W2063966085","https://openalex.org/W2064262385","https://openalex.org/W2065559860","https://openalex.org/W2070160279","https://openalex.org/W2074835477","https://openalex.org/W2076515302","https://openalex.org/W2077528747","https://openalex.org/W2077973224","https://openalex.org/W2078101374","https://openalex.org/W2079505169","https://openalex.org/W2083232514","https://openalex.org/W2084498151","https://openalex.org/W2085196971","https://openalex.org/W2085372762","https://openalex.org/W2087070363","https://openalex.org/W2090634638","https://openalex.org/W2103099421","https://openalex.org/W2105564187","https://openalex.org/W2127336290","https://openalex.org/W2132905138","https://openalex.org/W2144571979","https://openalex.org/W2150875231","https://openalex.org/W2153495988","https://openalex.org/W2158752948","https://openalex.org/W2164845585","https://openalex.org/W2182324771","https://openalex.org/W2321440455","https://openalex.org/W2324243384","https://openalex.org/W2750768364","https://openalex.org/W2949281668","https://openalex.org/W2950957018"],"related_works":["https://openalex.org/W2419140033","https://openalex.org/W2328169936","https://openalex.org/W1557137813","https://openalex.org/W2912864802","https://openalex.org/W3002124521","https://openalex.org/W1984467192","https://openalex.org/W2325562117","https://openalex.org/W2099805477","https://openalex.org/W2335607835","https://openalex.org/W2621704889"],"abstract_inverted_index":{"Im":[0],"Rahmen":[1,298],"dieser":[2,159,299],"Arbeit":[3,78,300],"wurden":[4,95,129,161],"Parameter":[5,85,165],"f\u00fcr":[6,53,59,70,86,130,173,204,339,413,418,422,433,437,471,484],"ein":[7],"neues":[8],"semiempirisches":[9],"MO-Verfahren":[10],"mit":[11,26,108,477],"Orthogonalisierungskorrekturen":[12,225,366],"entwickelt.":[13],"Die":[14,126,349],"neue":[15],"Methode":[16,462],"basiert":[17],"auf":[18],"zwei":[19],"fr\u00fcheren":[20],"vom":[21],"NDDO":[22],"Formalismus":[23],"ausgehenden":[24],"Methoden":[25,229,305,316,385],"Orthogonalisierungskorrekturen,":[27],"OM1":[28,50,409],"und":[29,31,62,92,105,115,143,178,199,213,244,269,331,391,397,402,407,415,420,424,436,448],"OM2,":[30],"wird":[32,456],"daher":[33],"OM3":[34,63,84,140,164,332,340,357,398,421,441,457,466,480],"genannt":[35],"(orthogonalization":[36],"model":[37],"3).":[38],"Alle":[39],"drei":[40,383],"Verfahren":[41,309],"ber\u00fccksichtigen":[42],"Orthogonalisierungseffekte":[43],"explizit":[44],"nur":[45,52,65],"im":[46,297,450],"Einelektronenteil":[47],"der":[48,77,83,157,183,192,314,322,324,341,361,382,388,444,463],"Fock-Matrix.":[49],"verwendet":[51],"den":[54,227,238,306,478],"Einzentren-Einelektronenteil":[55],"Korrekturen,":[56],"OM2":[57,330,347,368,396,417,435,439,453],"zus\u00e4tzlich":[58],"die":[60,69,80,87,101,116,137,162,190,205,221,258,285,289,294,303,353,379,461,476],"Zweizentren-Einelektronenintegrale,":[61],"beh\u00e4lt":[64],"diejenigen":[66],"Terme":[67],"bei,":[68],"systematische":[71,81],"Verbesserungen":[72,236,276],"verantwortlich":[73],"sind.":[74,262,292],"Den":[75],"Schwerpunkt":[76],"bildete":[79],"Optimierung":[82],"Elemente":[88],"H,":[89],"C,":[90],"N":[91],"O.":[93],"Hierzu":[94],"in":[96,170,226,232,257,288,321,362,367],"einer":[97,278,327],"Vielzahl":[98,175],"von":[99,176,208,214,224],"Parametrisierungsl\u00e4ufen":[100],"Abweichungen":[102],"zwischen":[103,197],"berechneten":[104],"experimentellen":[106],"Referenzdaten":[107],"Hilfe":[109],"eine":[110,150,174,194],"modifizierten":[111],"nichtlinearen":[112],"Optimierungsprogramms":[113],"minimiert":[114],"besten":[117],"erhaltenen":[118],"Parameters\u00e4tze":[119,133],"dann":[120,169],"jeweils":[121,380],"durch":[122,149],"zus\u00e4tzliche":[123],"Rechnungen":[124,172],"valdiert.":[125],"entsprechenden":[127],"Ergebnisse":[128,351],"25":[131],"ausgew\u00e4hlte":[132],"miteinander":[134],"verglichen,":[135],"um":[136,475],"Grenzen":[138],"des":[139,356,449],"Ansatzes":[141],"auszuloten":[142],"modellbedingte":[144,264],"Fehler":[145],"zu":[146,271,346,452,488],"identifizieren,":[147],"welche":[148,203],"Parametrisierung":[151,259,290],"nicht":[152,256,287],"behoben":[153],"werden":[154,247,372],"k\u00f6nnen.":[155,373],"Auf":[156],"Grundlage":[158],"Vergleiche":[160,296],"endg\u00fcltigen":[163],"festgelegt,":[166],"deren":[167],"Qualit\u00e4t":[168],"umfangreichen":[171],"Molek\u00fclklassen":[177],"Eigenschaften":[179],"dokumentiert":[180],"wurde.":[181],"Aus":[182],"ab":[184,335],"initio":[185],"MO-Theorie":[186],"ist":[187,432],"bekannt,":[188],"dass":[189,359],"Orthogonalisierung":[191],"Basis":[193],"unsymmetrische":[195],"Aufspaltung":[196],"bindenden":[198],"antibindenden":[200],"Molek\u00fclorbitalen":[201],"bewirkt,":[202],"richtige":[206],"Beschreibung":[207],"elektronisch":[209],"an-":[210],"geregten":[211],"Zust\u00e4nden":[212],"sterischen":[215],"Effekten":[216],"(Pauli-Absto\u00dfung)":[217],"wesentlich":[218,251],"ist.":[219],"Durch":[220],"explizite":[222],"Einf\u00fchrung":[223],"OMx":[228,304,315,384],"findet":[230],"man":[231,275,378,428],"diesen":[233],"Bereichen":[234],"qualitative":[235],"gegen\u00fcber":[237],"traditionellen":[239,307],"semiempirischen":[240,308],"Verfahren,":[241],"MNDO,":[242],"AM1,":[243],"PM3.":[245],"So":[246],"beispielsweise":[248],"elektronische":[249,425],"Anregungsenergien":[250],"besser":[252,334],"wiedergegeben,":[253],"obwohl":[254],"diese":[255],"einbezogen":[260],"worden":[261],"\u00c4hnliche":[263],"Fortschritte":[265],"sind":[266,302,394],"bei":[267,399,403,458],"Konformationseigenschaften":[268,404],"Wasserstoffbr\u00fccken":[270],"verzeichnen.":[272],"Daneben":[273],"beobachtet":[274],"aufgrund":[277],"umfassenderen":[279],"Parametrisierung,":[280],"z.":[281],"B.":[282],"hinsichtlich":[283],"Schwingungsfrequenzen,":[284],"fr\u00fcher":[286],"eingegangen":[291],"Wie":[293],"systematischen":[295],"zeigen,":[301],"insgesamt":[310,445],"deutlich":[311],"\u00fcberlegen.":[312],"Innerhalb":[313],"gibt":[317],"es":[318],"geringere":[319,343],"Unterschiede":[320],"Genauigkeit":[323,447,483],"Ergebnisse.":[325],"Bei":[326],"Gesamtbewertung":[328],"schneiden":[329],"etwas":[333],"als":[336,469],"OM1,":[337],"wobei":[338],"merklich":[342],"Rechenaufwand":[344],"relativ":[345],"spricht.":[348],"vorliegenden":[350,389],"st\u00fctzen":[352],"grundlegende":[354],"Annahme":[355],"Ansatzes,":[358],"gewisse":[360],"zweiter":[363],"Ordnung":[364],"auftretenden":[365],"ohne":[369],"Nachteile":[370],"vernachl\u00e4ssigt":[371],"F\u00fcr":[374],"spezifische":[375,472],"Anwendungen":[376,460],"kann":[377,467],"geeignetste":[381],"einsetzen.":[386],"Aufgrund":[387,443],"Daten":[390],"statistischen":[392],"Auswertungen":[393],"dies":[395],"Energien":[400,406],"(Standardbildungsenthalpien)":[401],"(relative":[405],"Barrieiren).":[408],"eignet":[410],"sich":[411],"besonders":[412],"Geometrien":[414],"Dipolmomenten,":[416],"Ionisieungspotentiale":[419],"Schwingungswellenzahlen":[423],"Anregungsenergien.":[426],"Betrachtet":[427],"einzelne":[429],"Molek\u00fclklassen,":[430],"so":[431],"Ionen":[434],"Radikale":[438],"oder":[440],"vorzuziehen.":[442],"hohen":[446],"Vergleich":[451],"niedrigeren":[454],"Rechenbedarfs":[455],"vielen":[459],"Wahl":[464],"sein.":[465],"auch":[468],"Ausgangspunkt":[470],"Parametrisierungen":[473],"dienen,":[474],"generischen":[479],"Parametern":[481],"erreichte":[482],"bestimmte":[485],"Anwendungsfelder":[486],"weiter":[487],"steigern.":[489]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":1}],"updated_date":"2026-08-26T07:47:46.906454","created_date":"2016-06-24T00:00:00"}