DC Field | Value | Language |
---|---|---|
dc.contributor.author | Y. P. Zeng | - |
dc.contributor.author | Steven W. Sharpe | - |
dc.contributor.author | Seung Koo Shin | - |
dc.contributor.author | Robert Arthur Beaudet | - |
dc.date.accessioned | 2015-06-25T02:18:22Z | - |
dc.date.available | 2015-06-25T02:18:22Z | - |
dc.date.created | 2009-09-30 | - |
dc.date.issued | 1992-10-15 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.other | 2015-OAK-0000016420 | en_US |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/10709 | - |
dc.description.abstract | A 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.statementofresponsibility | open | en_US |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL PHYSICS | - |
dc.rights | BY_NC_ND | en_US |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.0/kr | en_US |
dc.title | INFRARED-SPECTROSCOPY OF CO2-D(H)BR - MOLECULAR-STRUCTURE AND ITS RELIABILITY | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | en_US |
dc.identifier.doi | 10.1063/1.463799 | - |
dc.relation.volume | 97 | en_US |
dc.relation.issue | 8 | en_US |
dc.relation.startpage | 5392 | en_US |
dc.relation.lastpage | 5402 | en_US |
dc.contributor.id | 10200277 | en_US |
dc.relation.journal | JOURNAL OF CHEMICAL PHYSICS | en_US |
dc.relation.index | SCI급, SCOPUS 등재논문 | en_US |
dc.relation.sci | SCI | en_US |
dc.collections.name | Journal Papers | en_US |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.97, no.8, pp.5392 - 5402 | - |
dc.identifier.wosid | A1992JU51600012 | - |
dc.citation.endPage | 5402 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | 5392 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 97 | - |
dc.contributor.affiliatedAuthor | Seung Koo Shin | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 17 | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | WEAKLY BONDED COMPLEXES | - |
dc.subject.keywordPlus | H-ATOM REACTIONS | - |
dc.subject.keywordPlus | ABSORPTION SPECTROSCOPY | - |
dc.subject.keywordPlus | OCO-HF | - |
dc.subject.keywordPlus | SCO-HF | - |
dc.subject.keywordPlus | SPECTRUM | - |
dc.subject.keywordPlus | H+CO2 | - |
dc.subject.keywordPlus | DIMER | - |
dc.subject.keywordPlus | CHROMOPHORE | - |
dc.subject.keywordPlus | CLOCKING | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
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