{"id":"https://openalex.org/W2004354278","doi":"https://doi.org/10.1134/s0036024413050154","title":"Analysis of methods for calculating the transition frequencies of the torsional vibration of acrolein isomers in the ground (S 0) electronic state","display_name":"Analysis of methods for calculating the transition frequencies of the torsional vibration of acrolein isomers in the ground (S 0) electronic state","publication_year":2013,"publication_date":"2013-04-17","ids":{"openalex":"https://openalex.org/W2004354278","doi":"https://doi.org/10.1134/s0036024413050154","mag":"2004354278"},"language":"en","primary_location":{"id":"doi:10.1134/s0036024413050154","doi":"https://doi.org/10.1134/s0036024413050154","is_oa":false,"landing_page_url":"https://doi.org/10.1134/s0036024413050154","pdf_url":null,"source":{"id":"https://openalex.org/S15526297","display_name":"Russian Journal of Physical Chemistry A","issn_l":"0036-0244","issn":["0036-0244","1531-863X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320267","host_organization_name":"Pleiades Publishing","host_organization_lineage":["https://openalex.org/P4310320267","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Pleiades Publishing","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Russian Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5108207968","display_name":"\u041b\u0438\u0434\u0438\u044f \u0410\u043b\u0435\u043a\u0441\u0430\u043d\u0434\u0440\u043e\u0432\u043d\u0430 \u041a\u043e\u0440\u043e\u043b\u0435\u0432\u0430","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"L. A. Koroleva","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Moscow State  University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Moscow State  University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011203350","display_name":"V. I. Tyulin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"V. I. Tyulin","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Moscow State  University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Moscow State  University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022615754","display_name":"V. K. Matveev","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"V. K. Matveev","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Moscow State  University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Moscow State  University","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110506783","display_name":"Yu. A. Pentin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Yu. A. Pentin","raw_affiliation_strings":["Department of Chemistry, Moscow State University, Moscow, 119991, Russia","Moscow State  University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Moscow State University, Moscow, 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Moscow State  University","institution_ids":["https://openalex.org/I19880235"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5108207968"],"corresponding_institution_ids":["https://openalex.org/I19880235"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.07220099,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":92},"biblio":{"volume":"87","issue":"5","first_page":"789","last_page":"793"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.7031000256538391,"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":0.7031000256538391,"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":0.21729999780654907,"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":0.05790000036358833,"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/acrolein","display_name":"acrolein","score":0.972000002861023},{"id":"https://openalex.org/keywords/cis-trans-isomers","display_name":"cis-trans isomers","score":0.847000002861023},{"id":"https://openalex.org/keywords/torsional-vibration","display_name":"torsional vibration","score":0.8899999856948853},{"id":"https://openalex.org/keywords/electronic-ground-state","display_name":"electronic ground state","score":0.8679999709129333},{"id":"https://openalex.org/keywords/b3lyp","display_name":"B3LYP","score":0.7120000123977661},{"id":"https://openalex.org/keywords/mp2","display_name":"MP2","score":0.9649999737739563},{"id":"https://openalex.org/keywords/ccsd-t","display_name":"CCSD(T)","score":0.9959999918937683},{"id":"https://openalex.org/keywords/basis-set-effects","display_name":"basis set effects","score":0.8169999718666077},{"id":"https://openalex.org/keywords/overtone-transitions","display_name":"overtone transitions","score":0.7080000042915344},{"id":"https://openalex.org/keywords/vibrational-assignment","display_name":"vibrational assignment","score":0.3959999978542328}],"concepts":[{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.6719347238540649},{"id":"https://openalex.org/C2780422782","wikidata":"https://www.wikidata.org/wiki/Q342790","display_name":"Acrolein","level":3,"score":0.6329885125160217},{"id":"https://openalex.org/C198394728","wikidata":"https://www.wikidata.org/wiki/Q3695508","display_name":"Vibration","level":2,"score":0.6316437721252441},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6023688316345215},{"id":"https://openalex.org/C87744240","wikidata":"https://www.wikidata.org/wiki/Q1256654","display_name":"Torsional vibration","level":3,"score":0.5499000549316406},{"id":"https://openalex.org/C176788430","wikidata":"https://www.wikidata.org/wiki/Q283611","display_name":"Cis\u2013trans isomerism","level":2,"score":0.5034517645835876},{"id":"https://openalex.org/C134121241","wikidata":"https://www.wikidata.org/wiki/Q899301","display_name":"Yield (engineering)","level":2,"score":0.48088935017585754},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.42282813787460327},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.37463921308517456},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.35328352451324463},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2229100465774536},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20491620898246765},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.16883084177970886},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09440445899963379},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07878723740577698},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1134/s0036024413050154","doi":"https://doi.org/10.1134/s0036024413050154","is_oa":false,"landing_page_url":"https://doi.org/10.1134/s0036024413050154","pdf_url":null,"source":{"id":"https://openalex.org/S15526297","display_name":"Russian Journal of Physical Chemistry A","issn_l":"0036-0244","issn":["0036-0244","1531-863X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320267","host_organization_name":"Pleiades Publishing","host_organization_lineage":["https://openalex.org/P4310320267","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Pleiades Publishing","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Russian Journal of Physical Chemistry A","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W1972356278","https://openalex.org/W1978155717","https://openalex.org/W1985614185","https://openalex.org/W1990058083","https://openalex.org/W2002530877","https://openalex.org/W2014406463","https://openalex.org/W2014984172","https://openalex.org/W2020330861","https://openalex.org/W2021757060","https://openalex.org/W2040053025","https://openalex.org/W2047633009","https://openalex.org/W2051623717","https://openalex.org/W2052236235","https://openalex.org/W2063569417","https://openalex.org/W2064969785","https://openalex.org/W2066098002","https://openalex.org/W2081424818","https://openalex.org/W2081505046","https://openalex.org/W2083897509","https://openalex.org/W2152394120","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2040053025","https://openalex.org/W4238990047","https://openalex.org/W2002530877","https://openalex.org/W2085443248","https://openalex.org/W2081142015","https://openalex.org/W2047633009","https://openalex.org/W2060622520","https://openalex.org/W2571117046","https://openalex.org/W1999619172","https://openalex.org/W2063569417"],"abstract_inverted_index":{"B3LYP,":[0],"MP2,":[1],"CCSD(T),":[2],"and":[3,25,61,95,103,161],"MP4/MP2":[4],"in":[5,29,51,114,121,150,193],"the":[6,17,30,52,59,69,78,82,93,127,130,134,152,156,159,179,185,200],"6-311G(d,":[7],"p),":[8,10],"6-311++G(d,":[9],"cc-pVTZ,":[11],"aug-cc-pVTZ":[12],"bases":[13],"used":[14],"to":[15],"calculate":[16],"transition":[18,204],"frequencies":[19],"of":[20,23,27,46,71,75,81,84,106,129,133,141,155,164,181,202],"torsional":[21,85,107,131,182,203],"vibration":[22,86,108,132,183],"trans-":[24],"cis-isomers":[26],"acrolein":[28],"ground":[31],"electronic":[32],"state":[33],"(S":[34],"0)":[35],"are":[36,109],"analyzed.":[37],"It":[38,64,89,146,174],"is":[39,65,90,118,147,175],"found":[40,192],"that":[41,67,92,120,149,178],"for":[42,49,68,98,111,184],"trans-isomers,":[43],"all":[44],"methods":[45,124],"calculation":[47,76,123],"except":[48],"B3LYP":[50],"cc-pVTZ":[53],"basis":[54],"yield":[55],"good":[56],"agreement":[57],"between":[58],"calculated":[60,94,160],"experimental":[62,79,96,139,162,195],"values.":[63],"noted":[66,177],"cis-isomer":[70,135,186],"acrolein,":[72],"no":[73],"method":[74],"confirms":[77],"value":[80,140],"frequency":[83,128,143,180],"(138":[87],"cm\u22121).":[88,145],"shown":[91],"values":[97,163],"obertones":[99],"at":[100],"273.0":[101],"cm\u22121":[102],"other":[104,194],"transitions":[105],"different":[110],"this":[112,142],"isomer":[113],"particular.":[115],"However,":[116],"it":[117],"established":[119],"some":[122],"(B3LYP,":[125],"MP2),":[126],"coincides":[136],"with":[137,171],"another":[138],"(166.5":[144,187],"concluded":[148],"analyzing":[151],"vibrational":[153],"structure":[154],"UV":[157],"spectrum,":[158],"its":[165,172],"obertone":[166],"(331.3":[167],"cm\u22121)":[168,188],"coincide,":[169],"along":[170],"frequency.":[173],"also":[176,190],"can":[189],"be":[191],"works":[196],"if":[197],"we":[198],"change":[199],"allocation":[201],"18":[205],"1":[206,207],".":[208]},"counts_by_year":[{"year":2021,"cited_by_count":1}],"updated_date":"2026-10-17T09:40:24.721904","created_date":"2016-06-24T00:00:00"}