{"id":"https://openalex.org/W1964911067","doi":"https://doi.org/10.1002/qua.560480711","title":"Modeling proton transfer potentials in angularly deformed hydrogen bonds","display_name":"Modeling proton transfer potentials in angularly deformed hydrogen bonds","publication_year":1993,"publication_date":"1993-03-13","ids":{"openalex":"https://openalex.org/W1964911067","doi":"https://doi.org/10.1002/qua.560480711","mag":"1964911067"},"language":"en","primary_location":{"id":"doi:10.1002/qua.560480711","doi":"https://doi.org/10.1002/qua.560480711","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.560480711","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},"volume":null,"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/A5104707094","display_name":"Xiaofeng F. Duan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I110378019","display_name":"Southern Illinois University Carbondale","ror":"https://ror.org/049kefs16","country_code":"US","type":"education","lineage":["https://openalex.org/I110378019","https://openalex.org/I2801502357"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xiaofeng Duan","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901","institution_ids":["https://openalex.org/I110378019"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085422555","display_name":"Steve Scheiner","orcid":"https://orcid.org/0000-0003-0793-0369","observed_orcids":["https://orcid.org/0000-0003-0793-0369"]},"institutions":[{"id":"https://openalex.org/I110378019","display_name":"Southern Illinois University Carbondale","ror":"https://ror.org/049kefs16","country_code":"US","type":"education","lineage":["https://openalex.org/I110378019","https://openalex.org/I2801502357"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Steve Scheiner","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901","institution_ids":["https://openalex.org/I110378019"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063505795","display_name":"Rongshun Wang","orcid":"https://orcid.org/0009-0000-3231-1717","observed_orcids":["https://orcid.org/0009-0000-3231-1717"]},"institutions":[{"id":"https://openalex.org/I110378019","display_name":"Southern Illinois University Carbondale","ror":"https://ror.org/049kefs16","country_code":"US","type":"education","lineage":["https://openalex.org/I110378019","https://openalex.org/I2801502357"]},{"id":"https://openalex.org/I184983240","display_name":"Northeast Normal University","ror":"https://ror.org/02rkvz144","country_code":"CN","type":"education","lineage":["https://openalex.org/I184983240"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Rongshun Wang","raw_affiliation_strings":["Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901","Department of Chemistry, Northeast Normal University, Changchun, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901","institution_ids":["https://openalex.org/I110378019"]},{"raw_affiliation_string":"Department of Chemistry, Northeast Normal University, Changchun, China","institution_ids":["https://openalex.org/I184983240"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3720,"currency":"USD","value_usd":3720},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.06596537,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":"48","issue":"S20","first_page":"77","last_page":"87"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.6553000211715698,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.6553000211715698,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.1632000058889389,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.05530000105500221,"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/proton-transfer","display_name":"proton transfer","score":0.902999997138977},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.9520000219345093},{"id":"https://openalex.org/keywords/angular-distortion","display_name":"angular distortion","score":0.6470000147819519},{"id":"https://openalex.org/keywords/morse-potential","display_name":"Morse potential","score":0.9340000152587891},{"id":"https://openalex.org/keywords/polynomial-potentials","display_name":"polynomial potentials","score":0.593999981880188},{"id":"https://openalex.org/keywords/transfer-potential","display_name":"transfer potential","score":0.6269999742507935},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.42500001192092896},{"id":"https://openalex.org/keywords/proton-tunneling","display_name":"proton tunneling","score":0.5189999938011169}],"concepts":[{"id":"https://openalex.org/C38976095","wikidata":"https://www.wikidata.org/wiki/Q752641","display_name":"Asymmetry","level":2,"score":0.7716540098190308},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6814020276069641},{"id":"https://openalex.org/C2775961149","wikidata":"https://www.wikidata.org/wiki/Q1783557","display_name":"Morse potential","level":2,"score":0.6656192541122437},{"id":"https://openalex.org/C126780896","wikidata":"https://www.wikidata.org/wiki/Q899871","display_name":"Distortion (music)","level":4,"score":0.6593922972679138},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.6434468030929565},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.5728837847709656},{"id":"https://openalex.org/C2776175482","wikidata":"https://www.wikidata.org/wiki/Q1195816","display_name":"Transfer (computing)","level":2,"score":0.5286405682563782},{"id":"https://openalex.org/C156730297","wikidata":"https://www.wikidata.org/wiki/Q2296951","display_name":"Morse theory","level":2,"score":0.5054070949554443},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.49656468629837036},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4908817410469055},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.45426031947135925},{"id":"https://openalex.org/C204366326","wikidata":"https://www.wikidata.org/wiki/Q3027650","display_name":"Deformation (meteorology)","level":2,"score":0.4323028326034546},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.42470788955688477},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3506602346897125},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3501719832420349},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.23441076278686523},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2039262056350708},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1708730161190033},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.1433868110179901},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11531984806060791},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.07939454913139343},{"id":"https://openalex.org/C46362747","wikidata":"https://www.wikidata.org/wiki/Q173431","display_name":"CMOS","level":2,"score":0.0},{"id":"https://openalex.org/C194257627","wikidata":"https://www.wikidata.org/wiki/Q211554","display_name":"Amplifier","level":3,"score":0.0},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.0},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.0},{"id":"https://openalex.org/C153294291","wikidata":"https://www.wikidata.org/wiki/Q25261","display_name":"Meteorology","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/qua.560480711","doi":"https://doi.org/10.1002/qua.560480711","is_oa":false,"landing_page_url":"https://doi.org/10.1002/qua.560480711","pdf_url":null,"source":{"id":"https://openalex.org/S167203149","display_name":"International Journal of Quantum Chemistry","issn_l":"0020-7608","issn":["0020-7608","1097-461X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-b","jufo-1","norway-1","poland-70","russia-white-list-2"],"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":"International Journal of Quantum Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:digitalcommons.usu.edu:chem_facpub-1121","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.usu.edu/chem_facpub/122","pdf_url":null,"source":{"id":"https://openalex.org/S4377196327","display_name":"Digital Commons - USU (Utah State University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I121980950","host_organization_name":"Utah State University","host_organization_lineage":["https://openalex.org/I121980950"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry and Biochemistry Faculty Publications","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":12,"referenced_works":["https://openalex.org/W593245743","https://openalex.org/W1964675906","https://openalex.org/W1971251199","https://openalex.org/W1974525247","https://openalex.org/W1980633524","https://openalex.org/W1994338206","https://openalex.org/W2042013675","https://openalex.org/W2045100884","https://openalex.org/W2046412723","https://openalex.org/W2046801125","https://openalex.org/W2088005850","https://openalex.org/W2320447094"],"related_works":["https://openalex.org/W2045100884","https://openalex.org/W2088859743","https://openalex.org/W753009896","https://openalex.org/W2027859906","https://openalex.org/W1980633524","https://openalex.org/W2045003452","https://openalex.org/W2086710085","https://openalex.org/W1966175739","https://openalex.org/W2076396662","https://openalex.org/W2060506568"],"abstract_inverted_index":{"Earlier":[0],"work":[1,28],"demonstrated":[2],"that":[3,79],"either":[4,59],"a":[5,10,33,53],"simple":[6],"fourth-order":[7],"polynomial":[8],"or":[9],"pair":[11],"of":[12,36,60,63,84,96,119],"Morse":[13,74,124],"functions":[14,64],"could":[15],"be":[16,111],"fit":[17],"with":[18],"high":[19],"accuracy":[20],"to":[21,32],"model":[22],"proton":[23],"transfers":[24],"across":[25],"H-bonds.":[26],"The":[27],"is":[29],"extended":[30],"here":[31],"systematic":[34],"set":[35],"angular":[37,97],"distortions":[38],"in":[39,78,90,117,122],"the":[40,48,57,73,85,91,103,106,120,123],"H2O\u2025H+\u2025OH2":[41],"and":[42],"H3N\u2025H+\u2025NH3":[43],"systems.":[44],"So":[45],"long":[46],"as":[47],"deformation":[49],"does":[50],"not":[51],"impose":[52],"left-right":[54],"asymmetry":[55,101],"into":[56,102],"system,":[58],"these":[61],"types":[62],"can":[65,110],"reproduce":[66],"ab":[67,107],"initio":[68,108],"transfer":[69,104],"potentials":[70,75],"well.":[71],"But":[72],"are":[76],"superior":[77],"neither":[80],"stretches":[81],"nor":[82],"bends":[83],"H-bonds":[86],"cause":[87],"large":[88],"variation":[89],"parameters.":[92],"For":[93],"those":[94],"modes":[95],"distortion":[98],"which":[99],"introduce":[100],"potential,":[105],"data":[109],"accommodated":[112],"by":[113],"permitting":[114],"small":[115],"variations":[116],"two":[118],"parameters":[121],"functions.":[125],"\u00a9":[126],"1993":[127],"John":[128],"Wiley":[129],"&":[130],"Sons,":[131],"Inc.":[132]},"counts_by_year":[{"year":2022,"cited_by_count":1}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
