{"id":"https://openalex.org/W1504319816","doi":"https://doi.org/10.3233/jcm-2004-4307","title":"Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH3-HF","display_name":"Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH3-HF","publication_year":2004,"publication_date":"2004-12-13","ids":{"openalex":"https://openalex.org/W1504319816","doi":"https://doi.org/10.3233/jcm-2004-4307","mag":"1504319816"},"language":"en","primary_location":{"id":"doi:10.3233/jcm-2004-4307","is_oa":false,"landing_page_url":"https://doi.org/10.3233/jcm-2004-4307","pdf_url":null,"source":{"id":"https://openalex.org/S2765058733","display_name":"Journal of Computational Methods in Sciences and Engineering","issn_l":"1472-7978","issn":["1472-7978","1875-8983"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Methods in Sciences and Engineering","raw_type":"journal-article"},"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/A5001832473","display_name":"Di Wu","orcid":"https://orcid.org/0000-0002-7000-0597"},"institutions":[{"id":"https://openalex.org/I4210125404","display_name":"Institute of Theoretical Physics","ror":"https://ror.org/02xtbq882","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210125404"]},{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Wu Di","raw_affiliation_strings":["State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]},{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044432790","display_name":"Zhi\u2010Ru Li","orcid":"https://orcid.org/0000-0002-1384-0725"},"institutions":[{"id":"https://openalex.org/I4210125404","display_name":"Institute of Theoretical Physics","ror":"https://ror.org/02xtbq882","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210125404"]},{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Li Zhi-Ru","raw_affiliation_strings":["State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","(Correspd. Prof. Li Zhi-Ru, Tel.: +86 431 8498964; Fax: +86 431 8945942; E-mail: LZR@mail.jlu.edu.cn) State Key Laboratory of Theoretical and Computational Chemistry, Inst. of Theor. Chem., Jilin ...#TAB#"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]},{"raw_affiliation_string":"(Correspd. Prof. Li Zhi-Ru, Tel.: +86 431 8498964; Fax: +86 431 8945942; E-mail: LZR@mail.jlu.edu.cn) State Key Laboratory of Theoretical and Computational Chemistry, Inst. of Theor. Chem., Jilin ...#TAB#","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100567321","display_name":"Yihong Ding","orcid":null},"institutions":[{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]},{"id":"https://openalex.org/I4210125404","display_name":"Institute of Theoretical Physics","ror":"https://ror.org/02xtbq882","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210125404"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ding Yi-Hong","raw_affiliation_strings":["State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]},{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015772375","display_name":"Man Zhang","orcid":"https://orcid.org/0000-0002-6400-4268"},"institutions":[{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]},{"id":"https://openalex.org/I4210125404","display_name":"Institute of Theoretical Physics","ror":"https://ror.org/02xtbq882","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210125404"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhang Man","raw_affiliation_strings":["State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]},{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046620958","display_name":"Zheng Zhi-Ren","orcid":null},"institutions":[{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zheng Zhi-Ren","raw_affiliation_strings":["Department of Physics, Jilin University, Changchun 130023, P.R. China","Department of Physics; Jilin University; Changchun 130023 P. R. China"],"affiliations":[{"raw_affiliation_string":"Department of Physics, Jilin University, Changchun 130023, P.R. China","institution_ids":["https://openalex.org/I194450716"]},{"raw_affiliation_string":"Department of Physics; Jilin University; Changchun 130023 P. R. China","institution_ids":["https://openalex.org/I194450716"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010036792","display_name":"Bingqiang Wang","orcid":"https://orcid.org/0000-0002-8691-2523"},"institutions":[{"id":"https://openalex.org/I4210125404","display_name":"Institute of Theoretical Physics","ror":"https://ror.org/02xtbq882","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210125404"]},{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wang Bing-Qiang","raw_affiliation_strings":["State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]},{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5032295185","display_name":"Xi\u2010Yun Hao","orcid":null},"institutions":[{"id":"https://openalex.org/I4210125404","display_name":"Institute of Theoretical Physics","ror":"https://ror.org/02xtbq882","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210125404"]},{"id":"https://openalex.org/I194450716","display_name":"Jilin University","ror":"https://ror.org/00js3aw79","country_code":"CN","type":"education","lineage":["https://openalex.org/I194450716"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Xi-Yun","raw_affiliation_strings":["State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China"],"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China","institution_ids":["https://openalex.org/I4210125404","https://openalex.org/I194450716"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5001832473"],"corresponding_institution_ids":["https://openalex.org/I194450716","https://openalex.org/I4210125404"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.03936429,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"4","issue":"3","first_page":"301","last_page":"306"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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":0.9966999888420105,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9947999715805054,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hyperpolarizability","display_name":"Hyperpolarizability","score":0.9454822540283203},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6574991345405579},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6122263669967651},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.49167948961257935},{"id":"https://openalex.org/keywords/bond","display_name":"Bond","score":0.48408380150794983},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.4253532290458679},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.197267085313797},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.110789954662323},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0802646279335022},{"id":"https://openalex.org/keywords/economics","display_name":"Economics","score":0.056200385093688965},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.04505676031112671},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.040561556816101074}],"concepts":[{"id":"https://openalex.org/C2780694488","wikidata":"https://www.wikidata.org/wiki/Q2477036","display_name":"Hyperpolarizability","level":4,"score":0.9454822540283203},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6574991345405579},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6122263669967651},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.49167948961257935},{"id":"https://openalex.org/C69738904","wikidata":"https://www.wikidata.org/wiki/Q11693","display_name":"Bond","level":2,"score":0.48408380150794983},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4253532290458679},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.197267085313797},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.110789954662323},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0802646279335022},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.056200385093688965},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.04505676031112671},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.040561556816101074},{"id":"https://openalex.org/C10138342","wikidata":"https://www.wikidata.org/wiki/Q43015","display_name":"Finance","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.3233/jcm-2004-4307","is_oa":false,"landing_page_url":"https://doi.org/10.3233/jcm-2004-4307","pdf_url":null,"source":{"id":"https://openalex.org/S2765058733","display_name":"Journal of Computational Methods in Sciences and Engineering","issn_l":"1472-7978","issn":["1472-7978","1875-8983"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310318577","host_organization_name":"IOS Press","host_organization_lineage":["https://openalex.org/P4310318577"],"host_organization_lineage_names":["IOS Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Methods in Sciences and Engineering","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8600000143051147,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":1,"referenced_works":["https://openalex.org/W2046002177"],"related_works":["https://openalex.org/W2007996854","https://openalex.org/W2000510207","https://openalex.org/W4214863894","https://openalex.org/W2079198510","https://openalex.org/W2950360619","https://openalex.org/W2003784597","https://openalex.org/W1994111383","https://openalex.org/W2044324006","https://openalex.org/W1990209859","https://openalex.org/W1970435430"],"abstract_inverted_index":{"The":[0],"static":[1],"dipole":[2],"moment":[3],"(\u03bc0":[4],"),":[5],"polarizability":[6],"(\u03b10":[7],")":[8,13],"and":[9],"first":[10],"hyperpolarizability":[11],"(\u03b20":[12],"of":[14,32],"the":[15,37,42],"hydrogen":[16,26],"bond":[17,27],"complex":[18],"NH3":[19],"-HF":[20],"with":[21],"a":[22],"equivalent":[23],"triple":[24],"\u03c0-type":[25],"are":[28],"investigated":[29],"by":[30],"means":[31],"ab":[33],"initio":[34],"methods":[35],"at":[36],"MP2":[38],"level":[39],"based":[40],"on":[41],"Q":[43]},"counts_by_year":[{"year":2016,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
