{"id":"https://openalex.org/W7202288748","doi":"https://doi.org/10.1021/acs.jpca.6c06491","title":"Analytical Potential Energy Surface and Variational Transition-State Theory Kinetics of the NH3 + Br \u2192 NH2 + HBr Hydrogen-Abstraction Reaction","display_name":"Analytical Potential Energy Surface and Variational Transition-State Theory Kinetics of the NH3 + Br \u2192 NH2 + HBr Hydrogen-Abstraction Reaction","publication_year":2026,"publication_date":"2026-11-05","ids":{"openalex":"https://openalex.org/W7202288748","doi":"https://doi.org/10.1021/acs.jpca.6c06491"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpca.6c06491","doi":"https://doi.org/10.1021/acs.jpca.6c06491","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jpca.6c06491","pdf_url":"https://pubs.acs.org/jpcafh/article-pdf/doi/10.1021/acs.jpca.6c06491/69096871/acs.jpca.6c06491.pdf","source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","datacite"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/jpcafh/article-pdf/doi/10.1021/acs.jpca.6c06491/69096871/acs.jpca.6c06491.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5091281594","display_name":"Cipriano R\u00e1ngel","orcid":"https://orcid.org/0000-0003-0181-0622","observed_orcids":["https://orcid.org/0000-0003-0181-0622"]},"institutions":[{"id":"https://openalex.org/I80606768","display_name":"Universidad de Extremadura","ror":"https://ror.org/0174shg90","country_code":"ES","type":"education","lineage":["https://openalex.org/I80606768"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"C. Rangel","raw_affiliation_strings":["Universidad de Extremadura , , ,"],"raw_orcid":"https://orcid.org/0000-0003-0181-0622","affiliations":[{"raw_affiliation_string":"Universidad de Extremadura , , ,","institution_ids":["https://openalex.org/I80606768"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5091281594"],"corresponding_institution_ids":["https://openalex.org/I80606768"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.4833143,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"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":0.6157000064849854,"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":0.6157000064849854,"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":0.3352000117301941,"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/T10117","display_name":"Advanced Combustion Engine Technologies","score":0.00860000029206276,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hydrogen-abstraction","display_name":"hydrogen abstraction","score":0.7870000004768372},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.8029999732971191},{"id":"https://openalex.org/keywords/variational-transition-state-theory","display_name":"variational transition state theory","score":0.9509999752044678},{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.8859999775886536},{"id":"https://openalex.org/keywords/endothermic-reactions","display_name":"endothermic reactions","score":0.746999979019165},{"id":"https://openalex.org/keywords/spin-orbit-corrections","display_name":"spin-orbit corrections","score":0.7350000143051147},{"id":"https://openalex.org/keywords/negative-activation-energy","display_name":"negative activation energy","score":0.8500000238418579},{"id":"https://openalex.org/keywords/ammonia","display_name":"ammonia","score":0.3310000002384186},{"id":"https://openalex.org/keywords/hydrogen-bromide","display_name":"hydrogen bromide","score":0.5759999752044678}],"concepts":[{"id":"https://openalex.org/C58315980","wikidata":"https://www.wikidata.org/wiki/Q179436","display_name":"Asymptote","level":2,"score":0.7134000062942505},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.5789999961853027},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5716999769210815},{"id":"https://openalex.org/C2681867","wikidata":"https://www.wikidata.org/wiki/Q690935","display_name":"Saddle point","level":2,"score":0.5641000270843506},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.5379999876022339},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.5353999733924866},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5311999917030334},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.49720001220703125},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.4648999869823456},{"id":"https://openalex.org/C120398109","wikidata":"https://www.wikidata.org/wiki/Q175751","display_name":"Quantum tunnelling","level":2,"score":0.4564000070095062},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4124000072479248},{"id":"https://openalex.org/C20976626","wikidata":"https://www.wikidata.org/wiki/Q12571883","display_name":"Endothermic process","level":3,"score":0.41110000014305115},{"id":"https://openalex.org/C45119746","wikidata":"https://www.wikidata.org/wiki/Q205949","display_name":"Exothermic reaction","level":2,"score":0.3666999936103821},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.3610000014305115},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3528999984264374},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.3492000102996826},{"id":"https://openalex.org/C175113610","wikidata":"https://www.wikidata.org/wiki/Q3394849","display_name":"Reaction rate","level":3,"score":0.32710000872612},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.32109999656677246},{"id":"https://openalex.org/C517835270","wikidata":"https://www.wikidata.org/wiki/Q879","display_name":"Bromine","level":2,"score":0.320499986410141},{"id":"https://openalex.org/C87525152","wikidata":"https://www.wikidata.org/wiki/Q5268149","display_name":"Dewetting","level":3,"score":0.30480000376701355},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.30140000581741333},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2978000044822693},{"id":"https://openalex.org/C36663273","wikidata":"https://www.wikidata.org/wiki/Q209082","display_name":"Chemical kinetics","level":3,"score":0.28290000557899475},{"id":"https://openalex.org/C88030215","wikidata":"https://www.wikidata.org/wiki/Q907306","display_name":"WKB approximation","level":2,"score":0.27300000190734863},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.27140000462532043},{"id":"https://openalex.org/C177801218","wikidata":"https://www.wikidata.org/wiki/Q36534","display_name":"Chemical reaction","level":2,"score":0.2676999866962433},{"id":"https://openalex.org/C57476982","wikidata":"https://www.wikidata.org/wiki/Q582857","display_name":"Transition state theory","level":4,"score":0.2646999955177307},{"id":"https://openalex.org/C189237950","wikidata":"https://www.wikidata.org/wiki/Q2500758","display_name":"Stationary point","level":2,"score":0.26159998774528503},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.2612000107765198},{"id":"https://openalex.org/C2780242237","wikidata":"https://www.wikidata.org/wiki/Q17155550","display_name":"Surface hopping","level":3,"score":0.2590999901294708},{"id":"https://openalex.org/C2777127463","wikidata":"https://www.wikidata.org/wiki/Q10862618","display_name":"Saddle","level":2,"score":0.25380000472068787}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jpca.6c06491","doi":"https://doi.org/10.1021/acs.jpca.6c06491","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jpca.6c06491","pdf_url":"https://pubs.acs.org/jpcafh/article-pdf/doi/10.1021/acs.jpca.6c06491/69096871/acs.jpca.6c06491.pdf","source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},{"id":"doi:10.26434/chemrxiv.15007326/v2","doi":"https://doi.org/10.26434/chemrxiv.15007326/v2","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15007326/v2","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15007326/v2","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"doi:10.26434/chemrxiv.15007326/v1","doi":"https://doi.org/10.26434/chemrxiv.15007326/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15007326/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15007326/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"doi:10.5281/zenodo.23302401","doi":"https://doi.org/10.5281/zenodo.23302401","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.23302401","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"},{"id":"doi:10.5281/zenodo.23302402","doi":"https://doi.org/10.5281/zenodo.23302402","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.23302402","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1021/acs.jpca.6c06491","doi":"https://doi.org/10.1021/acs.jpca.6c06491","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jpca.6c06491","pdf_url":"https://pubs.acs.org/jpcafh/article-pdf/doi/10.1021/acs.jpca.6c06491/69096871/acs.jpca.6c06491.pdf","source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7202288748.pdf","grobid_xml":"https://content.openalex.org/works/W7202288748.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W6887578239"],"related_works":["https://openalex.org/W2080024806","https://openalex.org/W2094725974","https://openalex.org/W2084936954","https://openalex.org/W2007481634","https://openalex.org/W2023250481","https://openalex.org/W2084525763","https://openalex.org/W1975853668","https://openalex.org/W2007202511","https://openalex.org/W2018572723","https://openalex.org/W2054263121"],"abstract_inverted_index":{"Abstract":[0],"The":[1,106,219],"hydrogen-abstraction":[2],"reaction":[3],"NH3":[4],"+":[5,9,75,217],"Br":[6],"\u2192":[7],"NH2":[8,74],"HBr":[10,76],"is":[11,132,151,203],"strongly":[12],"endothermic":[13],"and":[14,31,80,99,122,199],"has":[15,109],"no":[16],"measured":[17,214],"rate":[18,36,126,158,220],"coefficient.":[19],"We":[20],"report":[21],"a":[22,49,59,160,173,190],"full-dimensional":[23],"analytical":[24],"potential":[25],"energy":[26,202],"surface":[27],"(PES)":[28],"for":[29,215],"it":[30,116,195],"variational":[32,125,157],"transition-state":[33,182],"theory":[34,183],"(VTST)":[35],"coefficients":[37,221],"in":[38],"both":[39],"directions":[40],"over":[41,164],"200":[42,197],"to":[43,96,103,166],"2000":[44,167],"K.":[45,168],"CCSD(T)/CBS":[46],"benchmarks,":[47],"with":[48,154,176,180],"\u22123.51":[50],"kcal/mol":[51,65,71,98,209],"spin\u2013orbit":[52,81],"correction":[53],"on":[54,143],"the":[55,67,73,93,100,113,118,124,144,155,170,200],"reactant":[56],"asymptote,":[57],"place":[58],"very":[60],"late":[61],"saddle":[62],"point":[63],"17.6":[64],"above":[66,184],"reactants":[68],"but":[69,187],"2.1":[70],"below":[72,194,205],"asymptote":[77],"once":[78,147],"zero-point":[79,149],"corrections":[82],"are":[83,139,222],"included.":[84],"A":[85],"valence-bond/molecular-mechanics":[86],"PES":[87],"calibrated":[88],"against":[89],"that":[90],"benchmark":[91],"reproduces":[92],"stationary-point":[94],"energies":[95,135],"0.5":[97],"adiabatic":[101],"barrier":[102,108],"0.25":[104],"kcal/mol.":[105],"submerged":[107],"two":[110],"consequences.":[111],"In":[112,169],"forward":[114],"direction,":[115,172],"empties":[117],"ground-state":[119],"tunneling":[120],"window":[121],"makes":[123],"an":[127],"upper":[128],"bound,":[129],"because":[130],"flux":[131],"counted":[133],"at":[134,196,210],"from":[136],"which":[137],"products":[138],"inaccessible;":[140],"quasi-classical":[141],"trajectories":[142],"same":[145],"surface,":[146],"their":[148],"leakage":[150],"removed,":[152],"agree":[153],"corrected":[156],"within":[159],"factor":[161,191],"of":[162,192],"3":[163],"1000":[165,206],"reverse":[171],"two-step":[174],"treatment":[175],"long-range":[177],"capture":[178],"agrees":[179],"conventional":[181],"400":[185],"K":[186,207],"falls":[188],"by":[189],"3.4":[193],"K,":[198],"activation":[201],"negative":[204],"(\u22122.8":[208],"298":[211],"K),":[212],"as":[213],"CH3":[216],"HBr.":[218],"predictions.":[223]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-08-13T00:00:00"}