{"id":"https://openalex.org/W2081590444","doi":"https://doi.org/10.1002/(sici)1096-987x(199912)20:16<1685::aid-jcc1>3.0.co;2-9","title":"Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling","display_name":"Effect of a complex formation on the calculated low-pressure rate constant of a bimolecular gas-phase reaction governed by tunneling","publication_year":1999,"publication_date":"1999-12-01","ids":{"openalex":"https://openalex.org/W2081590444","doi":"https://doi.org/10.1002/(sici)1096-987x(199912)20:16<1685::aid-jcc1>3.0.co;2-9","mag":"2081590444"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199912)20:16<1685::aid-jcc1>3.0.co;2-9","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199912)20:16<1685::aid-jcc1>3.0.co;2-9","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/A5027106244","display_name":"Laura Masgrau","orcid":"https://orcid.org/0000-0003-4495-508X"},"institutions":[{"id":"https://openalex.org/I123044942","display_name":"Universitat Aut\u00f2noma de Barcelona","ror":"https://ror.org/052g8jq94","country_code":"ES","type":"education","lineage":["https://openalex.org/I123044942"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Laura Masgrau","raw_affiliation_strings":["Departament de Qui\u0301mica, Universitat Auto\u0300noma de Barcelona, 08193 Bellaterra, Barcelona, Spain","Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, 08193-Bellaterra (Barcelona), Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Qui\u0301mica, Universitat Auto\u0300noma de Barcelona, 08193 Bellaterra, Barcelona, Spain","institution_ids":["https://openalex.org/I123044942"]},{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, 08193-Bellaterra (Barcelona), Spain","institution_ids":["https://openalex.org/I123044942"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110132433","display_name":"\ufffdngels Gonz\ufffdlez-Lafont","orcid":null},"institutions":[{"id":"https://openalex.org/I123044942","display_name":"Universitat Aut\u00f2noma de Barcelona","ror":"https://ror.org/052g8jq94","country_code":"ES","type":"education","lineage":["https://openalex.org/I123044942"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"\ufffdngels Gonz\ufffdlez-Lafont","raw_affiliation_strings":["Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, 08193-Bellaterra (Barcelona), Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, 08193-Bellaterra (Barcelona), Spain","institution_ids":["https://openalex.org/I123044942"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019073507","display_name":"Jos\u00e9 M. Lluch","orcid":"https://orcid.org/0000-0002-7536-1869"},"institutions":[{"id":"https://openalex.org/I123044942","display_name":"Universitat Aut\u00f2noma de Barcelona","ror":"https://ror.org/052g8jq94","country_code":"ES","type":"education","lineage":["https://openalex.org/I123044942"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Jos\ufffd M. Lluch","raw_affiliation_strings":["Departament de Qui\u0301mica, Universitat Auto\u0300noma de Barcelona, 08193 Bellaterra, Barcelona, Spain","Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, 08193-Bellaterra (Barcelona), Spain"],"affiliations":[{"raw_affiliation_string":"Departament de Qui\u0301mica, Universitat Auto\u0300noma de Barcelona, 08193 Bellaterra, Barcelona, Spain","institution_ids":["https://openalex.org/I123044942"]},{"raw_affiliation_string":"Departament de Qu\u00edmica, Universitat Aut\u00f2noma de Barcelona, 08193-Bellaterra (Barcelona), Spain","institution_ids":["https://openalex.org/I123044942"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5019073507"],"corresponding_institution_ids":["https://openalex.org/I123044942"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":0.2322,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.53408258,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"20","issue":"16","first_page":"1685","last_page":"1692"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994000196456909,"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":0.9994000196456909,"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/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.9984999895095825,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9945999979972839,"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/chemistry","display_name":"Chemistry","score":0.7155753970146179},{"id":"https://openalex.org/keywords/saddle-point","display_name":"Saddle point","score":0.6987200379371643},{"id":"https://openalex.org/keywords/transition-state-theory","display_name":"Transition state theory","score":0.6935807466506958},{"id":"https://openalex.org/keywords/reaction-rate-constant","display_name":"Reaction rate constant","score":0.6653109788894653},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"Potential energy surface","score":0.6268407106399536},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.5605411529541016},{"id":"https://openalex.org/keywords/adiabatic-process","display_name":"Adiabatic process","score":0.5497883558273315},{"id":"https://openalex.org/keywords/hydrogen","display_name":"Hydrogen","score":0.48351219296455383},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.47997236251831055},{"id":"https://openalex.org/keywords/quantum-tunnelling","display_name":"Quantum tunnelling","score":0.47709566354751587},{"id":"https://openalex.org/keywords/semiclassical-physics","display_name":"Semiclassical physics","score":0.4556565284729004},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.4412897229194641},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.43478822708129883},{"id":"https://openalex.org/keywords/hydrogen-atom-abstraction","display_name":"Hydrogen atom abstraction","score":0.43271034955978394},{"id":"https://openalex.org/keywords/transition-state","display_name":"Transition state","score":0.4314819574356079},{"id":"https://openalex.org/keywords/activation-energy","display_name":"Activation energy","score":0.42858439683914185},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.3513869345188141},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.32973772287368774},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2700273394584656},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.26501914858818054},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.09275549650192261},{"id":"https://openalex.org/keywords/kinetics","display_name":"Kinetics","score":0.08054456114768982}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7155753970146179},{"id":"https://openalex.org/C2681867","wikidata":"https://www.wikidata.org/wiki/Q690935","display_name":"Saddle point","level":2,"score":0.6987200379371643},{"id":"https://openalex.org/C57476982","wikidata":"https://www.wikidata.org/wiki/Q582857","display_name":"Transition state theory","level":4,"score":0.6935807466506958},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.6653109788894653},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.6268407106399536},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.5605411529541016},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.5497883558273315},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.48351219296455383},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.47997236251831055},{"id":"https://openalex.org/C120398109","wikidata":"https://www.wikidata.org/wiki/Q175751","display_name":"Quantum tunnelling","level":2,"score":0.47709566354751587},{"id":"https://openalex.org/C535169671","wikidata":"https://www.wikidata.org/wiki/Q17080006","display_name":"Semiclassical physics","level":3,"score":0.4556565284729004},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4412897229194641},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.43478822708129883},{"id":"https://openalex.org/C81022585","wikidata":"https://www.wikidata.org/wiki/Q5954884","display_name":"Hydrogen atom abstraction","level":3,"score":0.43271034955978394},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.4314819574356079},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.42858439683914185},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3513869345188141},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.32973772287368774},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2700273394584656},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.26501914858818054},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.09275549650192261},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.08054456114768982},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","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},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199912)20:16<1685::aid-jcc1>3.0.co;2-9","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199912)20:16<1685::aid-jcc1>3.0.co;2-9","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":[{"id":"https://metadata.un.org/sdg/7","score":0.9100000262260437,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":19,"referenced_works":["https://openalex.org/W253834467","https://openalex.org/W300038249","https://openalex.org/W599273859","https://openalex.org/W632979701","https://openalex.org/W1970125334","https://openalex.org/W1971197405","https://openalex.org/W1973531034","https://openalex.org/W1986376149","https://openalex.org/W1986962538","https://openalex.org/W2002531897","https://openalex.org/W2014562537","https://openalex.org/W2054230964","https://openalex.org/W2057356043","https://openalex.org/W2059931778","https://openalex.org/W2065250877","https://openalex.org/W2069892119","https://openalex.org/W2073398362","https://openalex.org/W2171108080","https://openalex.org/W2333548363"],"related_works":["https://openalex.org/W2026684914","https://openalex.org/W2056575072","https://openalex.org/W2291217362","https://openalex.org/W1968063980","https://openalex.org/W2057261183","https://openalex.org/W2092950201","https://openalex.org/W2088529315","https://openalex.org/W2091307900","https://openalex.org/W2081590444","https://openalex.org/W2163876156"],"abstract_inverted_index":{"Many":[0],"important":[1],"bimolecular":[2],"hydrogen-transfer":[3],"processes":[4],"that":[5,19,43,82,100,223],"take":[6],"place":[7,74],"in":[8,97,259],"the":[9,22,26,31,33,37,44,57,63,68,71,86,101,106,118,126,187,194,197,201,208,216,224,230,233,240,249,256,264,268],"atmosphere":[10],"proceed":[11],"via":[12],"a":[13,51,79,132,139,153],"potential":[14,161,171],"energy":[15,24,65,162,172,202],"minimum":[16,23,64],"(hydrogen-bonded":[17],"complex)":[18],"precedes":[20],"along":[21,62,193,207],"path":[25,66,209],"unique":[27],"saddle":[28,218],"point":[29],"of":[30,49,59,131,159,215,226,232,255],"reaction,":[32],"one":[34],"corresponding":[35],"to":[36,185],"hydrogen":[38],"transfer.":[39],"It":[40],"is":[41,246,251],"clear":[42],"one-step":[45],"low-pressure":[46],"rate":[47,119],"constant":[48],"such":[50],"reaction":[52,72,107,127,250],"does":[53],"not":[54],"depend":[55],"on":[56],"existence":[58,225],"any":[60],"complex":[61,257],"below":[67,239],"reactant":[69],"if":[70,105],"takes":[73],"by":[75,129,176],"thermal":[76],"activation":[77],"over":[78],"transition":[80,135],"state":[81,136],"lies":[83],"quite":[84],"above":[85],"reactants":[87],"(for":[88],"instance":[89],"10":[90],"kcal/mol).":[91],"However,":[92],"we":[93,114],"have":[94,115,149,178],"quantitatively":[95],"shown":[96],"this":[98,112],"article":[99],"scenario":[102],"notoriously":[103],"changes":[104],"involves":[108],"significant":[109],"tunneling.":[110],"In":[111],"work,":[113],"theoretically":[116],"calculated":[117,175],"constants":[120],"and":[121,138,243,248,267],"their":[122],"temperature":[123],"dependence":[124],"for":[125,237],"HO+HOH\u2192HOH+OH":[128],"means":[130],"canonical":[133,140],"variational":[134],"theory":[137,143],"unified":[141],"statistical":[142],"(when":[144],"necessary).":[145],"Multidimensional":[146],"tunneling":[147,245],"effects":[148],"been":[150,179,274],"included":[151],"with":[152,190,204],"semiclassical":[154],"transmission":[155],"coefficient.":[156],"Two":[157],"kinds":[158],"modified":[160],"surfaces":[163],"(PESs),":[164],"obtained":[165],"from":[166],"an":[167],"original":[168],"ab":[169],"initio":[170],"surface,":[173],"previously":[174],"us,":[177],"used.":[180],"The":[181,253],"Eckart-modified":[182],"PESs":[183,199],"serve":[184],"model":[186,200],"hydrogen-abstraction":[188],"profiles":[189,203],"no":[191],"complexes":[192,206,228],"path,":[195],"while":[196],"Gaussian-modified":[198],"two":[205],"symmetrically":[210],"distributed":[211],"at":[212],"each":[213],"side":[214],"abstraction":[217],"point.":[219],"Our":[220],"results":[221],"show":[222],"those":[227],"reduces":[229],"thickness":[231],"classically":[234],"forbidden":[235],"region":[236],"energies":[238],"adiabatic":[241],"barrier,":[242],"then":[244],"promoted":[247],"accelerated.":[252],"effect":[254,271],"formation":[258],"several":[260],"kinetic":[261,269],"magnitudes,":[262],"as":[263],"Arrhenius":[265],"parameters":[266],"isotope":[270],"has":[272],"also":[273],"analyzed.":[275],"\u00a9":[276],"1999":[277,288],"John":[278],"Wiley":[279],"&":[280],"Sons,":[281],"Inc.":[282],"J":[283],"Comput":[284],"Chem":[285],"20:":[286],"1685\u20131692,":[287]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2013,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
