{"id":"https://openalex.org/W4316805809","doi":"https://doi.org/10.3390/sym15020256","title":"Quasi-Classical Trajectory Dynamics Study of the Reaction OH + H2S\u2192H2O + SH and Its Isotopic Variants: Comparison with Experiment","display_name":"Quasi-Classical Trajectory Dynamics Study of the Reaction OH + H2S\u2192H2O + SH and Its Isotopic Variants: Comparison with Experiment","publication_year":2023,"publication_date":"2023-01-17","ids":{"openalex":"https://openalex.org/W4316805809","doi":"https://doi.org/10.3390/sym15020256"},"language":"en","primary_location":{"id":"doi:10.3390/sym15020256","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym15020256","pdf_url":"https://www.mdpi.com/2073-8994/15/2/256/pdf?version=1675067634","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2073-8994/15/2/256/pdf?version=1675067634","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001023883","display_name":"Zhao Tu","orcid":"https://orcid.org/0009-0006-7740-1592"},"institutions":[{"id":"https://openalex.org/I145897649","display_name":"Minzu University of China","ror":"https://ror.org/0044e2g62","country_code":"CN","type":"education","lineage":["https://openalex.org/I145897649"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210099135","display_name":"Wuhan Institute of Physics and Mathematics","ror":"https://ror.org/00zky9d41","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210099135"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhao Tu","raw_affiliation_strings":["School of Chemical and Environmental Engineering, Hubei Minzu University, Enshi 445000, China","State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemical and Environmental Engineering, Hubei Minzu University, Enshi 445000, China","institution_ids":["https://openalex.org/I145897649"]},{"raw_affiliation_string":"State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210099135"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100325990","display_name":"Jiaqi Li","orcid":"https://orcid.org/0009-0006-8066-3411"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I40963666","display_name":"Central China Normal University","ror":"https://ror.org/03x1jna21","country_code":"CN","type":"education","lineage":["https://openalex.org/I40963666"]},{"id":"https://openalex.org/I4210099135","display_name":"Wuhan Institute of Physics and Mathematics","ror":"https://ror.org/00zky9d41","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210099135"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiaqi Li","raw_affiliation_strings":["College of Physical Science and Technology, Huazhong Normal University, Wuhan 430079, China","State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Physical Science and Technology, Huazhong Normal University, Wuhan 430079, China","institution_ids":["https://openalex.org/I40963666"]},{"raw_affiliation_string":"State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210099135"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100322448","display_name":"Yan Wang","orcid":"https://orcid.org/0000-0001-5183-8776"},"institutions":[{"id":"https://openalex.org/I145897649","display_name":"Minzu University of China","ror":"https://ror.org/0044e2g62","country_code":"CN","type":"education","lineage":["https://openalex.org/I145897649"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yan Wang","raw_affiliation_strings":["School of Chemical and Environmental Engineering, Hubei Minzu University, Enshi 445000, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemical and Environmental Engineering, Hubei Minzu University, Enshi 445000, China","institution_ids":["https://openalex.org/I145897649"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5032963653","display_name":"Hongwei Song","orcid":"https://orcid.org/0000-0001-8401-2364"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210099135","display_name":"Wuhan Institute of Physics and Mathematics","ror":"https://ror.org/00zky9d41","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210099135"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hongwei Song","raw_affiliation_strings":["State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210099135"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5032963653","https://openalex.org/A5100322448"],"corresponding_institution_ids":["https://openalex.org/I145897649","https://openalex.org/I19820366","https://openalex.org/I4210099135"],"apc_list":{"value":2000,"currency":"CHF","value_usd":2227},"apc_paid":{"value":2000,"currency":"CHF","value_usd":2227},"fwci":0.4144,"has_fulltext":true,"cited_by_count":3,"citation_normalized_percentile":{"value":0.49576469,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":96},"biblio":{"volume":"15","issue":"2","first_page":"256","last_page":"256"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11320","display_name":"Atmospheric Ozone and Climate","score":0.9968000054359436,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9904000163078308,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6471549868583679},{"id":"https://openalex.org/keywords/overtone","display_name":"Overtone","score":0.6185939311981201},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"Potential energy surface","score":0.5422890782356262},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5290113091468811},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.4786471128463745},{"id":"https://openalex.org/keywords/ground-state","display_name":"Ground state","score":0.46082767844200134},{"id":"https://openalex.org/keywords/trajectory","display_name":"Trajectory","score":0.4483182430267334},{"id":"https://openalex.org/keywords/reaction-dynamics","display_name":"Reaction dynamics","score":0.446181982755661},{"id":"https://openalex.org/keywords/hydrogen","display_name":"Hydrogen","score":0.43656009435653687},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3515056073665619},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.34830474853515625},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.29701536893844604},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.2389155626296997},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.20022991299629211},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14753645658493042},{"id":"https://openalex.org/keywords/spectral-line","display_name":"Spectral line","score":0.12474453449249268}],"concepts":[{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6471549868583679},{"id":"https://openalex.org/C38615331","wikidata":"https://www.wikidata.org/wiki/Q261967","display_name":"Overtone","level":3,"score":0.6185939311981201},{"id":"https://openalex.org/C125277925","wikidata":"https://www.wikidata.org/wiki/Q2572687","display_name":"Potential energy surface","level":3,"score":0.5422890782356262},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5290113091468811},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4786471128463745},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.46082767844200134},{"id":"https://openalex.org/C13662910","wikidata":"https://www.wikidata.org/wiki/Q193139","display_name":"Trajectory","level":2,"score":0.4483182430267334},{"id":"https://openalex.org/C37798101","wikidata":"https://www.wikidata.org/wiki/Q7300259","display_name":"Reaction dynamics","level":3,"score":0.446181982755661},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.43656009435653687},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3515056073665619},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.34830474853515625},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.29701536893844604},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2389155626296997},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.20022991299629211},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14753645658493042},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.12474453449249268},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/sym15020256","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym15020256","pdf_url":"https://www.mdpi.com/2073-8994/15/2/256/pdf?version=1675067634","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:4a4c75d744704190af07570089c324d0","is_oa":false,"landing_page_url":"https://doaj.org/article/4a4c75d744704190af07570089c324d0","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"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":"Symmetry, Vol 15, Iss 2, p 256 (2023)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2073-8994/15/2/256/","is_oa":true,"landing_page_url":"https://dx.doi.org/10.3390/sym15020256","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"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":"Symmetry","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/sym15020256","is_oa":true,"landing_page_url":"https://doi.org/10.3390/sym15020256","pdf_url":"https://www.mdpi.com/2073-8994/15/2/256/pdf?version=1675067634","source":{"id":"https://openalex.org/S190787756","display_name":"Symmetry","issn_l":"2073-8994","issn":["2073-8994"],"is_oa":true,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Symmetry","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/13","display_name":"Climate action","score":0.6399999856948853}],"awards":[{"id":"https://openalex.org/G2836451271","display_name":"F-+CH3Y\u2192 CH3F + Y- [Y= F, Cl, I]\u7c7bSN2\u53cd\u5e94\u7684\u9ad8\u7ef4\u91cf\u5b50\u52a8\u529b\u5b66\u7814\u7a76","funder_award_id":"21963008","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4703518493","display_name":"CH2OH\u975e\u7edd\u70ed\u5149\u89e3\u8fc7\u7a0b\u7684\u5168\u7ef4\u91cf\u5b50\u52a8\u529b\u5b66\u7814\u7a76","funder_award_id":"21973109","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4316805809.pdf"},"referenced_works_count":59,"referenced_works":["https://openalex.org/W369026102","https://openalex.org/W955862810","https://openalex.org/W1781229098","https://openalex.org/W1815399435","https://openalex.org/W1964320428","https://openalex.org/W1964882117","https://openalex.org/W1969541075","https://openalex.org/W1972319860","https://openalex.org/W1987504448","https://openalex.org/W1988988328","https://openalex.org/W1994742740","https://openalex.org/W2002216560","https://openalex.org/W2010010363","https://openalex.org/W2012069849","https://openalex.org/W2014827781","https://openalex.org/W2020033599","https://openalex.org/W2024357418","https://openalex.org/W2024739514","https://openalex.org/W2028757261","https://openalex.org/W2034267579","https://openalex.org/W2037365376","https://openalex.org/W2039798830","https://openalex.org/W2041502389","https://openalex.org/W2048195126","https://openalex.org/W2049407799","https://openalex.org/W2050149277","https://openalex.org/W2051054486","https://openalex.org/W2051444307","https://openalex.org/W2061947701","https://openalex.org/W2068045580","https://openalex.org/W2070275961","https://openalex.org/W2071399227","https://openalex.org/W2075557587","https://openalex.org/W2082686344","https://openalex.org/W2089888728","https://openalex.org/W2094163588","https://openalex.org/W2094275379","https://openalex.org/W2104256253","https://openalex.org/W2115075125","https://openalex.org/W2127252245","https://openalex.org/W2155482699","https://openalex.org/W2204506696","https://openalex.org/W2221246559","https://openalex.org/W2320682559","https://openalex.org/W2328838389","https://openalex.org/W2409477525","https://openalex.org/W2511310272","https://openalex.org/W2767415620","https://openalex.org/W2795815485","https://openalex.org/W2885999424","https://openalex.org/W2890132113","https://openalex.org/W2921650444","https://openalex.org/W2945540276","https://openalex.org/W2953141205","https://openalex.org/W3049535505","https://openalex.org/W3120974773","https://openalex.org/W3212772176","https://openalex.org/W4214916026","https://openalex.org/W6612454985"],"related_works":["https://openalex.org/W1987398410","https://openalex.org/W2344920126","https://openalex.org/W2086640976","https://openalex.org/W1667991139","https://openalex.org/W2132068786","https://openalex.org/W1972245867","https://openalex.org/W2050110591","https://openalex.org/W2041476221","https://openalex.org/W2012908234","https://openalex.org/W2003785510"],"abstract_inverted_index":{"The":[0,61,93,142],"hydrogen":[1],"abstraction":[2],"reaction":[3,31,102],"OH":[4,99],"+":[5,7,37,41,100],"H2S\u2192H2O":[6],"SH":[8],"plays":[9],"an":[10],"important":[11],"role":[12],"in":[13,86,97,112,134],"acid":[14],"rain":[15],"formation,":[16],"air":[17],"pollution":[18],"and":[19,32,39,78,120,132,154],"climate":[20],"change.":[21],"In":[22],"this":[23],"work,":[24],"the":[25,30,57,74,80,98,113,125,129,135,158],"product":[26,94,144],"energy":[27,53],"disposals":[28],"of":[29,69,76,90,117,128],"its":[33,118],"isotopic":[34],"variants":[35],"OD":[36,40],"H2S":[38,101],"D2S":[42],"are":[43,139,155],"calculated":[44,72],"on":[45],"a":[46,67,87],"new":[47],"ab-initio-based":[48],"ground":[49],"electronic":[50],"state":[51,146],"potential":[52],"surface":[54],"(PES)":[55],"using":[56,79],"quasi-classical":[58],"trajectory":[59],"method.":[60],"PES":[62],"is":[63,106],"developed":[64],"by":[65,157],"fitting":[66],"total":[68,88],"72,113":[70],"points":[71],"at":[73,103],"level":[75],"UCCSD(T)-F12a/aug-cc-pVTZ":[77],"fundamental":[81],"invariant-neural":[82],"network":[83],"method,":[84],"resulting":[85],"RMSE":[89],"4.14":[91],"meV.":[92],"H2O":[95],"formed":[96],"298":[104],"K":[105],"found":[107],"to":[108],"be":[109],"largely":[110],"populated":[111],"first":[114],"overtone":[115],"states":[116],"symmetric":[119],"asymmetric":[121],"stretching":[122],"modes,":[123],"while":[124],"vibrational":[126,145],"distributions":[127,147],"products":[130],"HOD":[131],"D2O":[133],"isotopically":[136],"substituted":[137],"reactions":[138],"visibly":[140],"different.":[141],"computed":[143],"agree":[148],"reasonably":[149],"well":[150],"with":[151],"experimental":[152],"results":[153],"rationalized":[156],"sudden":[159],"vector":[160],"projection":[161],"model.":[162]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}