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dc.contributor.authorY. P. Zeng-
dc.contributor.authorSteven W. Sharpe-
dc.contributor.authorSeung Koo Shin-
dc.contributor.authorRobert Arthur Beaudet-
dc.date.accessioned2015-06-25T02:18:22Z-
dc.date.available2015-06-25T02:18:22Z-
dc.date.created2009-09-30-
dc.date.issued1992-10-15-
dc.identifier.issn0021-9606-
dc.identifier.other2015-OAK-0000016420en_US
dc.identifier.urihttps://oasis.postech.ac.kr/handle/2014.oak/10709-
dc.description.abstractA high resolution rovibrational absorption spectrum of the weakly bonded CO2-DBr complex has been recorded in the 2350 cm-1 region by exciting the CO2 asymmetric stretch vibration with a tunable diode laser. The CO2-DBr band origin associated with this mode is 2348.2710 cm-1, red-shifted by 0.87 cm-1 from uncomplexed CO2. The position of the hydrogen atom is determined from differences in moments-of-inertia between CO2-DBr and CO2-HBr, i.e., by using the Kraitchman method. From this, we conclude that ground state CO2-H(D)Br has an average geometry that is planar and inertially T-shaped, with essentially parallel HBr and CO2 axes. Average values of intermolecular parameters are: R(cm)=3.58 angstrom, theta(BrCO)=79.8-degrees, and theta(HBrC)=93.1-degrees. The validity of using the Kraitchman method, which was designed for use with rigid molecules, with a floppy complex like CO2-HBr is discussed. The experimental structure is corroborated qualitatively by results from Moller-Plesset second-order perturbation calculations, corrected for basis set superposition errors. The theoretical equilibrium geometry for the inertially T-shaped complex is planar with structural parameters: R(CBr)=3.62 angstrom, theta(BrCO) = 89-degrees, and theta(HBrC) = 86-degrees. A number of cuts on the four dimensional intermolecular potential surface confirm large zero-point amplitudes, which are known to be characteristic of such systems, and these cuts are used to estimate tunneling splittings. Tunneling is shown to occur by out-of-plane rotation of the H atom, in accord with the experimental observations of Rice et al There is no significant in-plane tunneling. A quasilinear hingelike isomer (OCO-HBr) with R(OH)=2.35 angstrom at equilibrium is calculated to be as stable as the T-shaped complex; however, this species has yet to be observed experimentally. Photoinitiated reactions in CO2-HX complexes are discussed.-
dc.description.statementofresponsibilityopenen_US
dc.languageEnglish-
dc.publisherAMER INST PHYSICS-
dc.relation.isPartOfJOURNAL OF CHEMICAL PHYSICS-
dc.rightsBY_NC_NDen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/2.0/kren_US
dc.titleINFRARED-SPECTROSCOPY OF CO2-D(H)BR - MOLECULAR-STRUCTURE AND ITS RELIABILITY-
dc.typeArticle-
dc.contributor.college화학과en_US
dc.identifier.doi10.1063/1.463799-
dc.relation.volume97en_US
dc.relation.issue8en_US
dc.relation.startpage5392en_US
dc.relation.lastpage5402en_US
dc.contributor.id10200277en_US
dc.relation.journalJOURNAL OF CHEMICAL PHYSICSen_US
dc.relation.indexSCI급, SCOPUS 등재논문en_US
dc.relation.sciSCIen_US
dc.collections.nameJournal Papersen_US
dc.type.rimsART-
dc.identifier.bibliographicCitationJOURNAL OF CHEMICAL PHYSICS, v.97, no.8, pp.5392 - 5402-
dc.identifier.wosidA1992JU51600012-
dc.citation.endPage5402-
dc.citation.number8-
dc.citation.startPage5392-
dc.citation.titleJOURNAL OF CHEMICAL PHYSICS-
dc.citation.volume97-
dc.contributor.affiliatedAuthorSeung Koo Shin-
dc.embargo.liftdate9999-12-31-
dc.embargo.terms9999-12-31-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.wostc17-
dc.type.docTypeArticle-
dc.subject.keywordPlusWEAKLY BONDED COMPLEXES-
dc.subject.keywordPlusH-ATOM REACTIONS-
dc.subject.keywordPlusABSORPTION SPECTROSCOPY-
dc.subject.keywordPlusOCO-HF-
dc.subject.keywordPlusSCO-HF-
dc.subject.keywordPlusSPECTRUM-
dc.subject.keywordPlusH+CO2-
dc.subject.keywordPlusDIMER-
dc.subject.keywordPlusCHROMOPHORE-
dc.subject.keywordPlusCLOCKING-
dc.relation.journalWebOfScienceCategoryChemistry, Physical-
dc.relation.journalWebOfScienceCategoryPhysics, Atomic, Molecular & Chemical-
dc.description.journalRegisteredClassscie-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalResearchAreaPhysics-

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