{"id":"https://openalex.org/W1489624529","doi":"https://doi.org/10.1002/9783527664696.ch6","title":"The Block\u2010Localized Wavefunction (BLW) Perspective of Chemical Bonding","display_name":"The Block\u2010Localized Wavefunction (BLW) Perspective of Chemical Bonding","publication_year":2014,"publication_date":"2014-05-16","ids":{"openalex":"https://openalex.org/W1489624529","doi":"https://doi.org/10.1002/9783527664696.ch6","mag":"1489624529"},"language":"en","primary_location":{"id":"doi:10.1002/9783527664696.ch6","doi":"https://doi.org/10.1002/9783527664696.ch6","is_oa":false,"landing_page_url":"https://doi.org/10.1002/9783527664696.ch6","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Chemical Bond","raw_type":"other"},"volume":{"id":"https://openalex.org/W4247910892","display_name":"The Chemical Bond"},"type":"other","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/A5011717029","display_name":"Yirong Mo","orcid":"https://orcid.org/0000-0002-2994-7754","observed_orcids":["https://orcid.org/0000-0002-2994-7754"]},"institutions":[{"id":"https://openalex.org/I141649380","display_name":"Western Michigan University","ror":"https://ror.org/04j198w64","country_code":"US","type":"education","lineage":["https://openalex.org/I141649380"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yirong Mo","raw_affiliation_strings":["Western Michigan University, Department of Chemistry, 1903 West Michigan Avenue, Kalamazoo, Michigan 49008, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Western Michigan University, Department of Chemistry, 1903 West Michigan Avenue, Kalamazoo, Michigan 49008, USA","institution_ids":["https://openalex.org/I141649380"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5011717029"],"corresponding_institution_ids":["https://openalex.org/I141649380"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":38,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"199","last_page":"232"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9955999851226807,"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":0.9955999851226807,"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":0.0015999999595806003,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.0005000000237487257,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/valence-bond-theory","display_name":"valence bond theory","score":0.8690000176429749},{"id":"https://openalex.org/keywords/chemical-bonding","display_name":"chemical bonding","score":0.8690000176429749},{"id":"https://openalex.org/keywords/electron-localization","display_name":"electron localization","score":0.871999979019165},{"id":"https://openalex.org/keywords/diabatic-states","display_name":"diabatic states","score":0.824999988079071},{"id":"https://openalex.org/keywords/resonance-structures","display_name":"resonance structures","score":0.8370000123977661},{"id":"https://openalex.org/keywords/electron-delocalization","display_name":"electron delocalization","score":0.9610000252723694},{"id":"https://openalex.org/keywords/conjugation","display_name":"conjugation","score":0.7940000295639038},{"id":"https://openalex.org/keywords/hyperconjugation","display_name":"hyperconjugation","score":0.984000027179718},{"id":"https://openalex.org/keywords/1-3-butadiene","display_name":"1,3-butadiene","score":0.8080000281333923},{"id":"https://openalex.org/keywords/benzene","display_name":"benzene","score":0.8109999895095825},{"id":"https://openalex.org/keywords/ethane","display_name":"ethane","score":0.9670000076293945},{"id":"https://openalex.org/keywords/energy-decomposition-analysis","display_name":"energy decomposition analysis","score":0.9210000038146973},{"id":"https://openalex.org/keywords/charge-transfer-complexes","display_name":"charge-transfer complexes","score":0.8379999995231628}],"concepts":[{"id":"https://openalex.org/C2777210771","wikidata":"https://www.wikidata.org/wiki/Q4927124","display_name":"Block (permutation group theory)","level":2,"score":0.679402232170105},{"id":"https://openalex.org/C12713177","wikidata":"https://www.wikidata.org/wiki/Q1900281","display_name":"Perspective (graphical)","level":2,"score":0.6476097702980042},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.6347799301147461},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.35804063081741333},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.32769057154655457},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.24327513575553894},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1980261504650116},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.1299470067024231},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.09556928277015686}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/9783527664696.ch6","doi":"https://doi.org/10.1002/9783527664696.ch6","is_oa":false,"landing_page_url":"https://doi.org/10.1002/9783527664696.ch6","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Chemical Bond","raw_type":"other"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":240,"referenced_works":["https://openalex.org/W10827684","https://openalex.org/W98300386","https://openalex.org/W109683779","https://openalex.org/W281629811","https://openalex.org/W622244517","https://openalex.org/W623063287","https://openalex.org/W1527172900","https://openalex.org/W1564272291","https://openalex.org/W1574356778","https://openalex.org/W1590462473","https://openalex.org/W1596920271","https://openalex.org/W1629157714","https://openalex.org/W1647486193","https://openalex.org/W1653050201","https://openalex.org/W1660330483","https://openalex.org/W1672014912","https://openalex.org/W1920902203","https://openalex.org/W1963483960","https://openalex.org/W1963955936","https://openalex.org/W1964144869","https://openalex.org/W1965864912","https://openalex.org/W1966554361","https://openalex.org/W1967678923","https://openalex.org/W1967826498","https://openalex.org/W1968027704","https://openalex.org/W1969455257","https://openalex.org/W1971843363","https://openalex.org/W1973457637","https://openalex.org/W1974931722","https://openalex.org/W1975160218","https://openalex.org/W1975347078","https://openalex.org/W1977932217","https://openalex.org/W1979248982","https://openalex.org/W1979939908","https://openalex.org/W1981039988","https://openalex.org/W1981368803","https://openalex.org/W1982533309","https://openalex.org/W1983948729","https://openalex.org/W1984599229","https://openalex.org/W1985201442","https://openalex.org/W1989336284","https://openalex.org/W1989438292","https://openalex.org/W1990714863","https://openalex.org/W1990882909","https://openalex.org/W1991154247","https://openalex.org/W1991286862","https://openalex.org/W1993999000","https://openalex.org/W1994973109","https://openalex.org/W1995051100","https://openalex.org/W1996403326","https://openalex.org/W1997303632","https://openalex.org/W1997325498","https://openalex.org/W1997823913","https://openalex.org/W1998340949","https://openalex.org/W2000407885","https://openalex.org/W2001074081","https://openalex.org/W2001270915","https://openalex.org/W2002248394","https://openalex.org/W2003679741","https://openalex.org/W2003999303","https://openalex.org/W2005320994","https://openalex.org/W2006372982","https://openalex.org/W2007706914","https://openalex.org/W2010210384","https://openalex.org/W2010363576","https://openalex.org/W2010660548","https://openalex.org/W2010861052","https://openalex.org/W2010871087","https://openalex.org/W2011984173","https://openalex.org/W2012013696","https://openalex.org/W2012354329","https://openalex.org/W2012752549","https://openalex.org/W2013053011","https://openalex.org/W2013168699","https://openalex.org/W2014746306","https://openalex.org/W2015115007","https://openalex.org/W2015197535","https://openalex.org/W2015201481","https://openalex.org/W2015903473","https://openalex.org/W2016445580","https://openalex.org/W2016555809","https://openalex.org/W2017777133","https://openalex.org/W2017985925","https://openalex.org/W2019438068","https://openalex.org/W2019542484","https://openalex.org/W2019678428","https://openalex.org/W2019926612","https://openalex.org/W2021151267","https://openalex.org/W2021223924","https://openalex.org/W2022330656","https://openalex.org/W2022614861","https://openalex.org/W2022950330","https://openalex.org/W2023119502","https://openalex.org/W2023206524","https://openalex.org/W2023246165","https://openalex.org/W2023460603","https://openalex.org/W2024034581","https://openalex.org/W2024044281","https://openalex.org/W2025158009","https://openalex.org/W2026444402","https://openalex.org/W2026491145","https://openalex.org/W2026768679","https://openalex.org/W2026830677","https://openalex.org/W2027814028","https://openalex.org/W2028281685","https://openalex.org/W2030731410","https://openalex.org/W2030812740","https://openalex.org/W2030841140","https://openalex.org/W2031904472","https://openalex.org/W2032289703","https://openalex.org/W2034007959","https://openalex.org/W2034887381","https://openalex.org/W2036064962","https://openalex.org/W2036357996","https://openalex.org/W2038546983","https://openalex.org/W2038583777","https://openalex.org/W2038767330","https://openalex.org/W2038964245","https://openalex.org/W2040134477","https://openalex.org/W2042438021","https://openalex.org/W2042617647","https://openalex.org/W2042810961","https://openalex.org/W2043334053","https://openalex.org/W2045045577","https://openalex.org/W2046530772","https://openalex.org/W2046729271","https://openalex.org/W2047054780","https://openalex.org/W2047459285","https://openalex.org/W2048486567","https://openalex.org/W2049713181","https://openalex.org/W2050890227","https://openalex.org/W2051469879","https://openalex.org/W2051648599","https://openalex.org/W2051879335","https://openalex.org/W2054969262","https://openalex.org/W2055424377","https://openalex.org/W2055833644","https://openalex.org/W2055854935","https://openalex.org/W2055922864","https://openalex.org/W2055939670","https://openalex.org/W2056083565","https://openalex.org/W2056224613","https://openalex.org/W2057820608","https://openalex.org/W2058080684","https://openalex.org/W2059011413","https://openalex.org/W2059121232","https://openalex.org/W2060412313","https://openalex.org/W2060440386","https://openalex.org/W2061340462","https://openalex.org/W2063201144","https://openalex.org/W2063565138","https://openalex.org/W2064473468","https://openalex.org/W2067294874","https://openalex.org/W2067540765","https://openalex.org/W2067792960","https://openalex.org/W2068975370","https://openalex.org/W2069011116","https://openalex.org/W2069026487","https://openalex.org/W2069036924","https://openalex.org/W2070005238","https://openalex.org/W2070774414","https://openalex.org/W2071040663","https://openalex.org/W2071059609","https://openalex.org/W2073006389","https://openalex.org/W2074555586","https://openalex.org/W2075850942","https://openalex.org/W2076272616","https://openalex.org/W2076379254","https://openalex.org/W2077241344","https://openalex.org/W2077596701","https://openalex.org/W2078187889","https://openalex.org/W2078678787","https://openalex.org/W2079256799","https://openalex.org/W2080385432","https://openalex.org/W2083456180","https://openalex.org/W2084472180","https://openalex.org/W2087213240","https://openalex.org/W2088784429","https://openalex.org/W2090765455","https://openalex.org/W2091177025","https://openalex.org/W2091208014","https://openalex.org/W2091237955","https://openalex.org/W2093267396","https://openalex.org/W2095128354","https://openalex.org/W2095289498","https://openalex.org/W2099889942","https://openalex.org/W2100900552","https://openalex.org/W2102164624","https://openalex.org/W2108200625","https://openalex.org/W2110186761","https://openalex.org/W2114030802","https://openalex.org/W2115234143","https://openalex.org/W2120571147","https://openalex.org/W2120787330","https://openalex.org/W2125362037","https://openalex.org/W2125487112","https://openalex.org/W2125985071","https://openalex.org/W2132334029","https://openalex.org/W2134670420","https://openalex.org/W2137213267","https://openalex.org/W2139552146","https://openalex.org/W2140886907","https://openalex.org/W2143380254","https://openalex.org/W2144305938","https://openalex.org/W2145065557","https://openalex.org/W2145454068","https://openalex.org/W2148941593","https://openalex.org/W2151926578","https://openalex.org/W2154199017","https://openalex.org/W2157915887","https://openalex.org/W2162546656","https://openalex.org/W2163775176","https://openalex.org/W2169760945","https://openalex.org/W2170890983","https://openalex.org/W2172026094","https://openalex.org/W2230728100","https://openalex.org/W2312895420","https://openalex.org/W2316478786","https://openalex.org/W2319846554","https://openalex.org/W2323994384","https://openalex.org/W2328988371","https://openalex.org/W2329016261","https://openalex.org/W2331727781","https://openalex.org/W2333077509","https://openalex.org/W2749636403","https://openalex.org/W2913773610","https://openalex.org/W2949999788","https://openalex.org/W2950102517","https://openalex.org/W2951710757","https://openalex.org/W2951996084","https://openalex.org/W2952198191","https://openalex.org/W3005413016","https://openalex.org/W4237412994","https://openalex.org/W4244646851","https://openalex.org/W4247340517","https://openalex.org/W4255389013","https://openalex.org/W4255404807","https://openalex.org/W4255725871","https://openalex.org/W4256023605","https://openalex.org/W4388225008"],"related_works":["https://openalex.org/W1996403326","https://openalex.org/W2297476532","https://openalex.org/W4293208650","https://openalex.org/W7162009709","https://openalex.org/W4409335062","https://openalex.org/W1975160218","https://openalex.org/W2114420060","https://openalex.org/W2058080684","https://openalex.org/W2059011413","https://openalex.org/W1748549076"],"abstract_inverted_index":{"The":[0,134],"block-localized":[1],"wavefunction":[2],"(BLW)":[3],"is":[4,90],"the":[5,24,49,81,85,93,96,108,112,120,126,137,144,147,152,162,170,175],"simplest":[6],"variant":[7],"of":[8,26,52,65,87,136,146,174],"ab":[9],"initio":[10],"valence":[11],"bond":[12],"(VB)":[13],"theory.":[14],"It":[15],"defines":[16],"electron-localized":[17],"(diabatic":[18],"or":[19],"resonance)":[20],"states":[21],"by":[22],"restricting":[23],"expansion":[25],"molecular":[27],"orbitals":[28],"(MOs)":[29],"within":[30],"preset":[31],"specific":[32],"physical":[33],"zones":[34],"with":[35,92,107,143],"coefficients":[36],"optimized":[37],"self-consistently.":[38],"In":[39],"contrast,":[40],"conventional":[41],"MO":[42],"theory":[43],"allows":[44],"MOs":[45],"to":[46,59,70,74,80,95,118],"expand":[47],"in":[48,150,156,165],"whole":[50],"space":[51],"a":[53,57],"system,":[54],"thus":[55],"provides":[56],"solution":[58],"electron-delocalized":[60],"(adiabatic)":[61],"states.":[62,78],"Different":[63],"definitions":[64],"electron":[66,88,127,176],"localization":[67],"schemes":[68],"lead":[69],"different":[71,75],"BLW's,":[72],"corresponding":[73],"diabatic":[76],"(resonance)":[77],"According":[79],"classical":[82],"resonance":[83,99],"theory,":[84],"magnitude":[86],"delocalization":[89],"measured":[91],"reference":[94,132],"most":[97],"stable":[98],"structure":[100],"which":[101],"now":[102],"can":[103,115],"be":[104,116],"well":[105,168],"defined":[106],"BLW":[109,113,138],"method.":[110],"Consequently,":[111],"method":[114,139],"used":[117],"probe":[119],"energetic":[121],"and":[122,154,158,161],"geometric":[123],"impacts":[124],"from":[125],"delocalization,":[128],"without":[129],"needing":[130],"other":[131],"molecules.":[133],"applications":[135],"are":[140],"showcased":[141],"here":[142],"examples":[145],"conjugation":[148,153],"effect":[149,164],"benzene,":[151],"hyperconjugation":[155,163],"planar":[157],"perpendicular":[159],"butadiene":[160],"ethane,":[166],"as":[167,169],"energy":[171],"decomposition":[172],"analysis":[173],"donor-acceptor":[177],"(EDA)":[178],"complex":[179],"BH3NH3.":[180]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2016-06-24T00:00:00"}