{"id":"https://openalex.org/W1987128604","doi":"https://doi.org/10.1063/1.454970","title":"Vibrational frequencies and intensities of H-bonded and Li-bonded complexes. H3N\u22c5\u22c5HCl and H3N\u22c5\u22c5LiCl","display_name":"Vibrational frequencies and intensities of H-bonded and Li-bonded complexes. H3N\u22c5\u22c5HCl and H3N\u22c5\u22c5LiCl","publication_year":1988,"publication_date":"1988-09-01","ids":{"openalex":"https://openalex.org/W1987128604","doi":"https://doi.org/10.1063/1.454970","mag":"1987128604"},"language":"en","primary_location":{"id":"doi:10.1063/1.454970","doi":"https://doi.org/10.1063/1.454970","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.454970","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","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/A5039358511","display_name":"Ma\u0142gorzata M. Szcz\u0119\u015bniak","orcid":"https://orcid.org/0000-0003-3304-9727","observed_orcids":["https://orcid.org/0000-0003-3304-9727"]},"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":"M. M. Szcz\u0229\u015bniak","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/A5065832493","display_name":"Ingrid J. Kurnig","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":"Ingrid J. Kurnig","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/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"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I110378019"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":4.611,"has_fulltext":false,"cited_by_count":44,"citation_normalized_percentile":{"value":0.95253955,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"89","issue":"5","first_page":"3131","last_page":"3138"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.8529999852180481,"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":0.8529999852180481,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.05810000002384186,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.04800000041723251,"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/hydrogen-bonding","display_name":"hydrogen bonding","score":0.6290000081062317},{"id":"https://openalex.org/keywords/ammonia-complexes","display_name":"ammonia complexes","score":0.5630000233650208},{"id":"https://openalex.org/keywords/vibrational-frequencies","display_name":"vibrational frequencies","score":0.9679999947547913},{"id":"https://openalex.org/keywords/vibrational-intensities","display_name":"vibrational intensities","score":0.9269999861717224},{"id":"https://openalex.org/keywords/atomic-polar-tensors","display_name":"atomic polar tensors","score":0.875},{"id":"https://openalex.org/keywords/electron-density-redistribution","display_name":"electron density redistribution","score":0.5320000052452087},{"id":"https://openalex.org/keywords/molecular-dipole-moment","display_name":"molecular dipole moment","score":0.9240000247955322},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.8149999976158142},{"id":"https://openalex.org/keywords/bond-strength-comparison","display_name":"bond strength comparison","score":0.328000009059906}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.848111093044281},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.7502387166023254},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.6312242746353149},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.5448129773139954},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.49946022033691406},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4737846553325653},{"id":"https://openalex.org/C93038891","wikidata":"https://www.wikidata.org/wiki/Q1061524","display_name":"Intensity (physics)","level":2,"score":0.4604628086090088},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.45891842246055603},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.4191907048225403},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.41005706787109375},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3914952278137207},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.357929527759552},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33053410053253174},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.20793738961219788},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.19274601340293884},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.0},{"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/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/1.454970","doi":"https://doi.org/10.1063/1.454970","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.454970","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmh:oai:digitalcommons.usu.edu:chem_facpub-1073","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.usu.edu/chem_facpub/74","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/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W330342580","https://openalex.org/W595199935","https://openalex.org/W648784394","https://openalex.org/W1968932798","https://openalex.org/W1969508746","https://openalex.org/W1970533982","https://openalex.org/W1973093183","https://openalex.org/W1978270061","https://openalex.org/W1983004639","https://openalex.org/W1983655574","https://openalex.org/W1986414393","https://openalex.org/W1997024954","https://openalex.org/W2002757090","https://openalex.org/W2008349248","https://openalex.org/W2011653151","https://openalex.org/W2013276550","https://openalex.org/W2015428858","https://openalex.org/W2023296727","https://openalex.org/W2046002177","https://openalex.org/W2046465449","https://openalex.org/W2049697374","https://openalex.org/W2053888493","https://openalex.org/W2063832129","https://openalex.org/W2064187507","https://openalex.org/W2072586694","https://openalex.org/W2073233783","https://openalex.org/W2076894574","https://openalex.org/W2082603577","https://openalex.org/W2083691758","https://openalex.org/W2084614507","https://openalex.org/W2089720610","https://openalex.org/W2094909212","https://openalex.org/W2115878464","https://openalex.org/W2148941593","https://openalex.org/W2152468474","https://openalex.org/W4246215319"],"related_works":["https://openalex.org/W1983655574","https://openalex.org/W1999437432","https://openalex.org/W2021660055","https://openalex.org/W2083691758","https://openalex.org/W2093356232","https://openalex.org/W1966869507","https://openalex.org/W7164399570","https://openalex.org/W2051118629","https://openalex.org/W1971993272","https://openalex.org/W2053938698"],"abstract_inverted_index":{"The":[0,93],"geometries,":[1],"energetics,":[2],"and":[3,15,64,80,111,177,201],"vibrational":[4],"spectra":[5],"are":[6,102,122],"calculated":[7],"for":[8,115],"the":[9,13,20,41,50,55,71,74,96,138,141,148,167,174,181,194,199,206,212,220,227],"two":[10],"complexes":[11],"at":[12],"SCF":[14],"correlated":[16],"MP2":[17],"levels":[18],"using":[19],"6-31G**":[21],"basis":[22],"set,":[23],"augmented":[24],"by":[25,105,186],"a":[26,108,116,133,157,187],"second":[27],"set":[28],"of":[29,43,73,95,100,107,132,140,152,166,208],"d":[30],"functions":[31],"on":[32,180,217,224],"Cl.":[33],"While":[34],"correlation":[35],"represents":[36],"an":[37,78],"important":[38],"factor":[39],"in":[40,62,68,85,160,173,193,219,226],"binding":[42],"H3":[44,69],"N\u22c5\u22c5HCl,":[45,70],"it":[46],"contributes":[47],"little":[48,81],"to":[49,89,144,156,205],"stronger":[51],"Li":[52,117,175,190,202,225],"bond.":[53,118],"Unlike":[54],"HCl":[56],"stretch":[57,76,151],"\u03bds":[58,182],"which":[59,128,215],"decreases":[60],"substantially":[61],"frequency":[63,72],"is":[65,83,170,184],"greatly":[66,103],"intensified":[67],"LiCl":[75],"undergoes":[77],"increase":[79,159],"change":[82],"noted":[84],"its":[86,178],"intensity,":[87],"conforming":[88],"prior":[90],"spectral":[91],"measurements.":[92],"intensities":[94],"intramolecular":[97],"stretching":[98],"modes":[99],"NH3":[101,213],"strengthened":[104],"formation":[106,131],"H":[109,134,200],"bond":[110,135,176],"even":[112],"more":[113],"so":[114],"These":[119],"intensity":[120,183],"patterns":[121],"analyzed":[123],"via":[124],"atomic":[125,191],"polar":[126],"tensors":[127],"reveal":[129],"that":[130],"dramatically":[136],"lessens":[137],"ability":[139],"electron":[142,168],"density":[143],"shift":[145],"along":[146],"with":[147],"proton.":[149],"A":[150],"H\u2013Cl":[153],"hence":[154],"leads":[155],"large":[158],"molecular":[161],"dipole":[162],"moment.":[163],"This":[164],"\u2018\u2018freezing\u2019\u2019":[165],"cloud":[169],"much":[171,188],"smaller":[172],"effect":[179],"counteracted":[185],"reduced":[189],"charge":[192,209],"complex.":[195],"Another":[196],"distinction":[197],"between":[198],"bonds":[203],"relates":[204],"destination":[207],"transferred":[210],"from":[211],"subunit":[214],"accumulates":[216],"Cl":[218],"former":[221],"case":[222],"but":[223],"latter.":[228]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-09-22T06:50:58.402377","created_date":"2016-06-24T00:00:00"}