{"id":"https://openalex.org/W2139134933","doi":"https://doi.org/10.1039/b614390c","title":"Understanding the kinetics of spin-forbidden chemical reactions","display_name":"Understanding the kinetics of spin-forbidden chemical reactions","publication_year":2006,"publication_date":"2006-11-20","ids":{"openalex":"https://openalex.org/W2139134933","doi":"https://doi.org/10.1039/b614390c","mag":"2139134933","pmid":"https://pubmed.ncbi.nlm.nih.gov/17199148"},"language":"en","primary_location":{"id":"doi:10.1039/b614390c","doi":"https://doi.org/10.1039/b614390c","is_oa":false,"landing_page_url":"https://doi.org/10.1039/b614390c","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Phys. Chem. Chem. Phys.","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2139134933"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5047006365","display_name":"Jeremy Noel Harvey","orcid":"https://orcid.org/0000-0002-1728-1596","observed_orcids":["https://orcid.org/0000-0002-1728-1596"]},"institutions":[{"id":"https://openalex.org/I36234482","display_name":"University of Bristol","ror":"https://ror.org/0524sp257","country_code":"GB","type":"education","lineage":["https://openalex.org/I36234482"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Jeremy N. Harvey","raw_affiliation_strings":["Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, UKBS8 1TS. jeremy.harvey@bristol.ac.uk","Centre for Computational Chemistry and School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, Bristol, UKBS8 1TS. jeremy.harvey@bristol.ac.uk","institution_ids":["https://openalex.org/I36234482"]},{"raw_affiliation_string":"Centre for Computational Chemistry and School of Chemistry, University of Bristol, Cantock's Close, Bristol, UK","institution_ids":["https://openalex.org/I36234482"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5047006365"],"corresponding_institution_ids":["https://openalex.org/I36234482"],"apc_list":null,"apc_paid":null,"fwci":9.0786,"has_fulltext":false,"cited_by_count":452,"citation_normalized_percentile":{"value":0.98768385,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"9","issue":"3","first_page":"331","last_page":"343"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8345000147819519,"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":0.8345000147819519,"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":0.11159999668598175,"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/T13253","display_name":"Photolysis and Reactive Intermediates","score":0.03440000116825104,"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/spin-forbidden-reactions","display_name":"spin-forbidden reactions","score":0.9990000128746033},{"id":"https://openalex.org/keywords/reaction-kinetics","display_name":"reaction kinetics","score":0.7580000162124634},{"id":"https://openalex.org/keywords/transition-state-theory","display_name":"transition state theory","score":0.8659999966621399},{"id":"https://openalex.org/keywords/spin-orbit-coupling","display_name":"spin-orbit coupling","score":0.6039999723434448},{"id":"https://openalex.org/keywords/minimum-energy-crossing-point","display_name":"minimum energy crossing point","score":0.9160000085830688},{"id":"https://openalex.org/keywords/surface-hopping","display_name":"surface hopping","score":0.7400000095367432},{"id":"https://openalex.org/keywords/hydrogen-abstraction","display_name":"hydrogen abstraction","score":0.3440000116825104},{"id":"https://openalex.org/keywords/entropy-of-activation","display_name":"activation entropy","score":0.800000011920929},{"id":"https://openalex.org/keywords/spin-state-change","display_name":"spin state change","score":0.7160000205039978},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.8100000023841858}],"concepts":[{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.6800207495689392},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.5370364189147949},{"id":"https://openalex.org/C35325081","wikidata":"https://www.wikidata.org/wiki/Q7577416","display_name":"Spin states","level":2,"score":0.5283440351486206},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.524924099445343},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.4787163734436035},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4587779939174652},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.4526888132095337},{"id":"https://openalex.org/C177801218","wikidata":"https://www.wikidata.org/wiki/Q36534","display_name":"Chemical reaction","level":2,"score":0.45044010877609253},{"id":"https://openalex.org/C57476982","wikidata":"https://www.wikidata.org/wiki/Q582857","display_name":"Transition state theory","level":4,"score":0.44196417927742004},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.44060441851615906},{"id":"https://openalex.org/C36663273","wikidata":"https://www.wikidata.org/wiki/Q209082","display_name":"Chemical kinetics","level":3,"score":0.41656625270843506},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.36221015453338623},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2842453122138977},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.25113189220428467},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.19308286905288696},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.13407796621322632},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1039/b614390c","doi":"https://doi.org/10.1039/b614390c","is_oa":false,"landing_page_url":"https://doi.org/10.1039/b614390c","pdf_url":null,"source":{"id":"https://openalex.org/S181332294","display_name":"Physical Chemistry Chemical Physics","issn_l":"1463-9076","issn":["1463-9076","1463-9084"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-3","ki-jl-1","medline","norway-2","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Phys. Chem. Chem. Phys.","raw_type":"journal-article"},{"id":"pmid:17199148","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17199148","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Physical chemistry chemical physics : PCCP","raw_type":"Journal Article"},{"id":"pmh:oai:research-information.bris.ac.uk:openaire_cris_publications/1b6ec19b-fb42-4f01-ac93-b083ec0b390e","doi":null,"is_oa":false,"landing_page_url":"https://research-information.bris.ac.uk/en/publications/1b6ec19b-fb42-4f01-ac93-b083ec0b390e","pdf_url":null,"source":{"id":"https://openalex.org/S4306400895","display_name":"Bristol Research (University of Bristol)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I36234482","host_organization_name":"University of Bristol","host_organization_lineage":["https://openalex.org/I36234482"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Harvey, JN 2007, 'Understanding the kinetics of spin-forbidden chemical reactions', Physical Chemistry Chemical Physics, vol. 9, pp. 331 - 343. https://doi.org/10.1039/b614390c","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:research-information.bris.ac.uk:publications/1b6ec19b-fb42-4f01-ac93-b083ec0b390e","doi":null,"is_oa":false,"landing_page_url":"https://research-information.bris.ac.uk/en/publications/1b6ec19b-fb42-4f01-ac93-b083ec0b390e","pdf_url":null,"source":{"id":"https://openalex.org/S7407055359","display_name":"Explore Bristol Research","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":"Harvey, JN 2007, 'Understanding the kinetics of spin-forbidden chemical reactions', Physical Chemistry Chemical Physics, vol. 9, pp. 331 - 343. https://doi.org/10.1039/b614390c","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":96,"referenced_works":["https://openalex.org/W1546780374","https://openalex.org/W1601255557","https://openalex.org/W1602091097","https://openalex.org/W1963641461","https://openalex.org/W1964801890","https://openalex.org/W1965144973","https://openalex.org/W1969139108","https://openalex.org/W1970796027","https://openalex.org/W1971028212","https://openalex.org/W1971937471","https://openalex.org/W1972919907","https://openalex.org/W1973443611","https://openalex.org/W1973865255","https://openalex.org/W1981400522","https://openalex.org/W1981659415","https://openalex.org/W1983667236","https://openalex.org/W1984994127","https://openalex.org/W1987315789","https://openalex.org/W1987440594","https://openalex.org/W1988076025","https://openalex.org/W1990139146","https://openalex.org/W1990442032","https://openalex.org/W1991609642","https://openalex.org/W1994956487","https://openalex.org/W1997118630","https://openalex.org/W1998360853","https://openalex.org/W2000151104","https://openalex.org/W2002817145","https://openalex.org/W2007439438","https://openalex.org/W2008152238","https://openalex.org/W2008941019","https://openalex.org/W2009272743","https://openalex.org/W2009911625","https://openalex.org/W2011037037","https://openalex.org/W2012997853","https://openalex.org/W2018937156","https://openalex.org/W2021317773","https://openalex.org/W2025396755","https://openalex.org/W2027749709","https://openalex.org/W2028371735","https://openalex.org/W2029192694","https://openalex.org/W2032421968","https://openalex.org/W2032568894","https://openalex.org/W2032960009","https://openalex.org/W2035049257","https://openalex.org/W2036229876","https://openalex.org/W2036795548","https://openalex.org/W2038678527","https://openalex.org/W2038690902","https://openalex.org/W2043822572","https://openalex.org/W2045159840","https://openalex.org/W2045996176","https://openalex.org/W2048451151","https://openalex.org/W2048919844","https://openalex.org/W2049996223","https://openalex.org/W2050500811","https://openalex.org/W2052032483","https://openalex.org/W2055668479","https://openalex.org/W2058890052","https://openalex.org/W2061773780","https://openalex.org/W2062597121","https://openalex.org/W2064286270","https://openalex.org/W2065652591","https://openalex.org/W2069006374","https://openalex.org/W2069716042","https://openalex.org/W2073911681","https://openalex.org/W2080447728","https://openalex.org/W2080628174","https://openalex.org/W2081656971","https://openalex.org/W2087560894","https://openalex.org/W2090501942","https://openalex.org/W2092144432","https://openalex.org/W2095347322","https://openalex.org/W2097188842","https://openalex.org/W2097282067","https://openalex.org/W2098173702","https://openalex.org/W2099308235","https://openalex.org/W2101578591","https://openalex.org/W2102077397","https://openalex.org/W2105790249","https://openalex.org/W2108116455","https://openalex.org/W2110028136","https://openalex.org/W2118663705","https://openalex.org/W2123265733","https://openalex.org/W2143981217","https://openalex.org/W2150454959","https://openalex.org/W2155038486","https://openalex.org/W2157327418","https://openalex.org/W2166221263","https://openalex.org/W2170330973","https://openalex.org/W2329743129","https://openalex.org/W2949153798","https://openalex.org/W2951349516","https://openalex.org/W2951651346","https://openalex.org/W3004700709","https://openalex.org/W4210285229"],"related_works":["https://openalex.org/W2766913260","https://openalex.org/W2556811752","https://openalex.org/W2099308235","https://openalex.org/W2790608970","https://openalex.org/W2151403951","https://openalex.org/W2784083504","https://openalex.org/W250301261","https://openalex.org/W2552601420","https://openalex.org/W2033753089","https://openalex.org/W2996575422"],"abstract_inverted_index":{"Many":[0],"chemical":[1],"reactions":[2,73,181,194,207],"involve":[3],"a":[4,15,23,192,196],"change":[5,198],"in":[6,71,112,169],"spin-state":[7,197],"and":[8,144],"are":[9,48,154,162],"formally":[10],"forbidden.":[11],"This":[12],"article":[13],"summarises":[14],"number":[16],"of":[17,25,35,81,104,115,150,159,179,189],"previously":[18],"published":[19],"applications":[20],"showing":[21],"that":[22,168],"form":[24],"Transition":[26],"State":[27],"Theory":[28],"(TST)":[29],"can":[30,199],"account":[31,143],"for":[32,40,66],"the":[33,41,62,78,82,94,102,110,113,116,124,130,151,172,177],"kinetics":[34,178],"these":[36],"reactions.":[37],"New":[38],"calculations":[39],"emblematic":[42],"spin-forbidden":[43,72,135,180],"reaction":[44,67],"HC":[45],"+":[46],"N(2)":[47],"also":[49],"reported.":[50],"The":[51,59,98,134,148],"observed":[52],"reactivity":[53],"is":[54,61,74,101,120,166,175],"determined":[55],"by":[56,77,123,185],"two":[57,131],"factors.":[58],"first":[60],"critical":[63],"energy":[64,80,90],"required":[65],"to":[68,93,109,157,202],"occur,":[69],"which":[70,119,153],"often":[75],"defined":[76,122],"relative":[79],"Minimum":[83],"Energy":[84],"Crossing":[85],"Point":[86],"(MECP)":[87],"between":[88,129],"potential":[89],"surfaces":[91],"corresponding":[92],"different":[95],"spin":[96],"states.":[97],"second":[99],"factor":[100],"probability":[103,174],"hopping":[105],"from":[106],"one":[107],"surface":[108],"other":[111],"vicinity":[114],"crossing":[117],"region,":[118],"largely":[121,155],"spin-orbit":[125],"coupling":[126],"matrix":[127],"element":[128],"electronic":[132],"wavefunctions.":[133],"transition":[136],"state":[137],"theory":[138],"takes":[139],"both":[140],"factors":[141],"into":[142],"gives":[145],"good":[146],"results.":[147],"shortcomings":[149],"theory,":[152],"analogous":[156],"those":[158],"standard":[160],"TST,":[161],"discussed.":[163],"Finally,":[164],"it":[165],"shown":[167],"cases":[170],"where":[171],"surface-hopping":[173],"low,":[176],"will":[182],"be":[183,200],"characterised":[184],"unusually":[186],"unfavourable":[187],"entropies":[188],"activation.":[190],"As":[191],"consequence,":[193],"involving":[195],"expected":[201],"compete":[203],"poorly":[204],"with":[205],"spin-allowed":[206],"at":[208],"high":[209],"temperatures":[210],"(or":[211],"energies).":[212]},"counts_by_year":[{"year":2026,"cited_by_count":31},{"year":2025,"cited_by_count":26},{"year":2024,"cited_by_count":18},{"year":2023,"cited_by_count":16},{"year":2022,"cited_by_count":30},{"year":2021,"cited_by_count":21},{"year":2020,"cited_by_count":30},{"year":2019,"cited_by_count":33},{"year":2018,"cited_by_count":31},{"year":2017,"cited_by_count":17},{"year":2016,"cited_by_count":25},{"year":2015,"cited_by_count":23},{"year":2014,"cited_by_count":15},{"year":2013,"cited_by_count":21},{"year":2012,"cited_by_count":18}],"updated_date":"2026-11-14T11:04:58.165337","created_date":"2016-06-24T00:00:00"}