{"id":"https://openalex.org/W3045241535","doi":"https://doi.org/10.1021/acs.jpca.0c01950","title":"Kinetics and Mechanism of the NH (X3\u03a3\u2013) + SO (X3\u03a3\u2013) Reaction: A Theoretical Approach","display_name":"Kinetics and Mechanism of the NH (X3\u03a3\u2013) + SO (X3\u03a3\u2013) Reaction: A Theoretical Approach","publication_year":2020,"publication_date":"2020-07-23","ids":{"openalex":"https://openalex.org/W3045241535","doi":"https://doi.org/10.1021/acs.jpca.0c01950","mag":"3045241535","pmid":"https://pubmed.ncbi.nlm.nih.gov/32701283"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpca.0c01950","doi":"https://doi.org/10.1021/acs.jpca.0c01950","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.0c01950","pdf_url":null,"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":null,"license_id":null,"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","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/A5025964311","display_name":"Nasim Hassani","orcid":"https://orcid.org/0000-0002-5386-1280","observed_orcids":["https://orcid.org/0000-0002-5386-1280"]},"institutions":[{"id":"https://openalex.org/I166459259","display_name":"Shiraz University","ror":"https://ror.org/028qtbk54","country_code":"IR","type":"education","lineage":["https://openalex.org/I166459259"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Nasim Hassani","raw_affiliation_strings":["Department of Chemistry, College of Science, Shiraz University, Shiraz 7194684795, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, College of Science, Shiraz University, Shiraz 7194684795, Iran","institution_ids":["https://openalex.org/I166459259"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084325432","display_name":"Seyed Hosein Mousavipour","orcid":"https://orcid.org/0000-0001-7057-6046","observed_orcids":["https://orcid.org/0000-0001-7057-6046"]},"institutions":[{"id":"https://openalex.org/I166459259","display_name":"Shiraz University","ror":"https://ror.org/028qtbk54","country_code":"IR","type":"education","lineage":["https://openalex.org/I166459259"]},{"id":"https://openalex.org/I47818738","display_name":"Sultan Qaboos University","ror":"https://ror.org/04wq8zb47","country_code":"OM","type":"education","lineage":["https://openalex.org/I47818738"]}],"countries":["IR","OM"],"is_corresponding":true,"raw_author_name":"S. Hosein Mousavipour","raw_affiliation_strings":["Department of Chemistry, College of Science, Shiraz University, Shiraz 7194684795, Iran","Department of Chemistry, Faculty of Science, Sultan Qaboos University, Muscat 123, Sultanate of Oman"],"raw_orcid":"https://orcid.org/0000-0001-7057-6046","affiliations":[{"raw_affiliation_string":"Department of Chemistry, College of Science, Shiraz University, Shiraz 7194684795, Iran","institution_ids":["https://openalex.org/I166459259"]},{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Sultan Qaboos University, Muscat 123, Sultanate of Oman","institution_ids":["https://openalex.org/I47818738"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004562692","display_name":"Afshan Mohajeri","orcid":"https://orcid.org/0000-0002-3858-3024","observed_orcids":["https://orcid.org/0000-0002-3858-3024"]},"institutions":[{"id":"https://openalex.org/I166459259","display_name":"Shiraz University","ror":"https://ror.org/028qtbk54","country_code":"IR","type":"education","lineage":["https://openalex.org/I166459259"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Afshan Mohajeri","raw_affiliation_strings":["Department of Chemistry, College of Science, Shiraz University, Shiraz 7194684795, Iran"],"raw_orcid":"https://orcid.org/0000-0002-3858-3024","affiliations":[{"raw_affiliation_string":"Department of Chemistry, College of Science, Shiraz University, Shiraz 7194684795, Iran","institution_ids":["https://openalex.org/I166459259"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5084325432"],"corresponding_institution_ids":["https://openalex.org/I166459259","https://openalex.org/I47818738"],"apc_list":null,"apc_paid":null,"fwci":0.2035,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.37080636,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"124","issue":"33","first_page":"6585","last_page":"6600"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.7124000191688538,"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":0.7124000191688538,"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":0.15150000154972076,"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":0.06080000102519989,"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/imidogen","display_name":"imidogen","score":0.9819999933242798},{"id":"https://openalex.org/keywords/sulfur-monoxide","display_name":"sulfur monoxide","score":0.9990000128746033},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.7429999709129333},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.8320000171661377},{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.8230000138282776},{"id":"https://openalex.org/keywords/product-branching-ratios","display_name":"product branching ratios","score":0.8759999871253967},{"id":"https://openalex.org/keywords/pressure-independence","display_name":"pressure independence","score":0.5170000195503235}],"concepts":[{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.8462932109832764},{"id":"https://openalex.org/C33062035","wikidata":"https://www.wikidata.org/wiki/Q3296863","display_name":"Singlet state","level":3,"score":0.7743178606033325},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.764783501625061},{"id":"https://openalex.org/C46460574","wikidata":"https://www.wikidata.org/wiki/Q370559","display_name":"Branching fraction","level":2,"score":0.535167932510376},{"id":"https://openalex.org/C36663273","wikidata":"https://www.wikidata.org/wiki/Q209082","display_name":"Chemical kinetics","level":3,"score":0.5317090153694153},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.5303797125816345},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.5251057744026184},{"id":"https://openalex.org/C206175624","wikidata":"https://www.wikidata.org/wiki/Q595731","display_name":"Branching (polymer chemistry)","level":2,"score":0.4632033109664917},{"id":"https://openalex.org/C175113610","wikidata":"https://www.wikidata.org/wiki/Q3394849","display_name":"Reaction rate","level":3,"score":0.46281611919403076},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.43733087182044983},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.4187813997268677},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.24748161435127258},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.19785204529762268},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.18937081098556519},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10500115156173706},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.06713435053825378},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","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":2,"locations":[{"id":"doi:10.1021/acs.jpca.0c01950","doi":"https://doi.org/10.1021/acs.jpca.0c01950","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpca.0c01950","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry A","raw_type":"journal-article"},{"id":"pmid:32701283","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32701283","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":"The journal of physical chemistry. A","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320323101","display_name":"Shiraz University","ror":"https://ror.org/028qtbk54"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W254594138","https://openalex.org/W283872590","https://openalex.org/W649926239","https://openalex.org/W1510009351","https://openalex.org/W1852556724","https://openalex.org/W1972133206","https://openalex.org/W1973006976","https://openalex.org/W1975423769","https://openalex.org/W1976775858","https://openalex.org/W1978504675","https://openalex.org/W1980458823","https://openalex.org/W1981499271","https://openalex.org/W1982036482","https://openalex.org/W1988557394","https://openalex.org/W1990811859","https://openalex.org/W1992326801","https://openalex.org/W1993077801","https://openalex.org/W1995324248","https://openalex.org/W1997258265","https://openalex.org/W2004882912","https://openalex.org/W2009376336","https://openalex.org/W2010103805","https://openalex.org/W2010146376","https://openalex.org/W2013326577","https://openalex.org/W2024152767","https://openalex.org/W2024428023","https://openalex.org/W2025546539","https://openalex.org/W2029101044","https://openalex.org/W2030791842","https://openalex.org/W2037084305","https://openalex.org/W2044056672","https://openalex.org/W2044940178","https://openalex.org/W2048719925","https://openalex.org/W2054641754","https://openalex.org/W2057096695","https://openalex.org/W2058363175","https://openalex.org/W2064658344","https://openalex.org/W2086505034","https://openalex.org/W2103795215","https://openalex.org/W2106963868","https://openalex.org/W2129595108","https://openalex.org/W2130366736","https://openalex.org/W2140723395","https://openalex.org/W2143742819","https://openalex.org/W2150697053","https://openalex.org/W2163221857","https://openalex.org/W2314574426","https://openalex.org/W2316506163","https://openalex.org/W2318069555","https://openalex.org/W2322047080","https://openalex.org/W2330509203","https://openalex.org/W2409299056","https://openalex.org/W2520724045","https://openalex.org/W2600005532","https://openalex.org/W2745516406","https://openalex.org/W2904454750","https://openalex.org/W2973855224","https://openalex.org/W4248844978"],"related_works":["https://openalex.org/W2002273825","https://openalex.org/W2025546539","https://openalex.org/W4243187188","https://openalex.org/W1492439073","https://openalex.org/W3016280882","https://openalex.org/W2413236049","https://openalex.org/W2789898739","https://openalex.org/W2055687990","https://openalex.org/W2054833940","https://openalex.org/W2003449680"],"abstract_inverted_index":{"The":[0,93,141,160],"reaction":[1,12,74,130,277],"mechanism,":[2],"product":[3],"branching":[4,154],"ratios,":[5],"and":[6,22,43,45,69,85,118,153,191,209],"relevant":[7],"rate":[8,151,163,194,227,270],"constants":[9,152,195],"for":[10,96,127,229,272],"the":[11,35,46,56,59,79,90,124,128,137,150,157,169,175,189,225,230,244,258,268,273,281],"of":[13,49,58,110,156,178,232,236,246,260,283],"imidogen":[14],"(NH)":[15],"with":[16,136,168],"sulfur":[17],"monoxide":[18],"(SO)":[19],"over":[20,78,89,174],"singlet":[21,80,111,190],"triplet":[23,91,113,192],"potential":[24,62],"energy":[25,63],"surfaces":[26,98,133],"are":[27,51,76,87,121],"theoretically":[28],"investigated.":[29],"Various":[30],"quantum":[31],"chemical":[32],"methods":[33,37,48],"at":[34],"single-reference":[36,187],"(PBE,":[38],"M06-2X,":[39],"MP2,":[40],"GBS-QB3,":[41],"G3MP2B3,":[42],"CCSD(T))":[44],"multi-reference":[47,237],"CASPT2":[50],"carried":[52],"out":[53],"to":[54,100,105,148,182,198,241,251],"examine":[55],"characteristics":[57],"title":[60,129],"reaction\u2019s":[61],"surface.":[64,92],"Eighteen":[65],"chemically":[66],"activated":[67],"intermediates":[68,109],"more":[70],"than":[71],"35":[72],"different":[73],"channels":[75,86,95],"predicted":[77],"surface,":[81],"while":[82],"less":[83],"species":[84],"distinguished":[88],"entrance":[94],"both":[97,132],"appeared":[99],"be":[101,199,242],"barrier-less":[102],"association":[103],"reactions":[104],"form":[106],"pre-reaction":[107],"energized":[108],"or":[112,115],"HNSO":[114],"HNOS.":[116],"OH":[117],"NS":[119],"radicals":[120],"indicated":[122],"as":[123],"major":[125],"products":[126],"on":[131,257],"in":[134,166,243,280],"agreement":[135,167],"reported":[138,171],"experimental":[139,172],"observations.":[140],"RRKM-steady":[142],"state":[143],"approximation":[144],"method":[145],"is":[146,165,278],"used":[147],"calculate":[149],"ratios":[155],"main":[158],"products.":[159],"obtained":[161],"overall":[162],"constant":[164,228,271],"available":[170],"data":[173],"wide":[176],"range":[177,245,282],"temperature":[179],"from":[180],"300":[181],"3000":[183],"K.":[184],"By":[185],"considering":[186],"calculations,":[188],"total":[193,226,269],"were":[196],"found":[197,240],"k":[200],"(":[201],"T":[202,214,221],")":[203],"=":[204],"5.04":[205],"\u00d7":[206,211,248,253],"10":[207,208,212,249,250,254],"2.47":[210],"12":[213],"\u20130.83":[215],"exp(\u22121.56":[216],"kJ":[217],"mol":[218],"\u20131":[219],"/":[220],"),":[222],"respectively.":[223],"Also,":[224],"consumption":[231],"reactants":[233],"by":[234],"inclusion":[235],"calculations":[238],"was":[239],"3.86":[247],"4.18":[252],"10,":[255],"depending":[256],"level":[259],"calculations.":[261],"In":[262],"addition,":[263],"our":[264],"results":[265],"revealed":[266],"that":[267],"NH":[274],"+":[275],"SO":[276],"pressure-independent":[279],"0.1\u20132000":[284],"Torr.":[285]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2020-07-29T00:00:00"}
