Basis Set Selection For The Calculation Of The Ir Fundamental Intensities For 1,1-c 2h 2f 2 And F 2co

dc.creatorSilva A.F.
dc.creatorSoares D.X.
dc.creatorFaria S.H.D.M.
dc.creatorBruns R.E.
dc.date2012
dc.date2015-06-25T20:24:04Z
dc.date2015-11-26T15:19:35Z
dc.date2015-06-25T20:24:04Z
dc.date2015-11-26T15:19:35Z
dc.date.accessioned2018-03-28T22:29:07Z
dc.date.available2018-03-28T22:29:07Z
dc.identifier
dc.identifierJournal Of Molecular Structure. , v. 1009, n. , p. 49 - 54, 2012.
dc.identifier222860
dc.identifier10.1016/j.molstruc.2011.08.053
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84856958605&partnerID=40&md5=9dd5d79e2db09820d4ef0dab8b6ed62f
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/90148
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/90148
dc.identifier2-s2.0-84856958605
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1259781
dc.descriptionThe theoretical calculation of the CC, CO and the CF 2 asymmetric stretching infrared intensities of the isoelectronic 1,1-C 2H 2F 2 and F 2CO molecules has resulted in large errors varying from 41.0 to 60.5 km mol -1 or 13.5% to 28.0% of their experimental intensities when using extended 6-311++G(3d,3p) basis set wave-functions at the Moller-Plesset 2 level. For this reason new theoretical intensity results are reported using wave-functions calculated with a large variety of basis sets at both the MP2 and QCISD levels. Accurate intensities were obtained with wave-functions formed from basis sets with polarization functions but without diffuse functions, 6-31G(d,p), 6-31G(2d,2p), 6-31G(3d,3p), 6-311G(d,p) and 6-311G(3d,3p) at both electron correlation levels. Best results for these bands were obtained with the 6-31G(2d,2p) wave-function at the QCISD level providing errors less than 10 km mol -1 and 3.4% of the experimental values. The rms errors for all the 1,1-C 2H 2F 2 and F 2CO intensities at this level are 12.3 and 6.5 km mol -1, respectively. These wave functions at both electron correlation levels also resulted in accurate values for the fundamental intensities of trans-C 2H 2F 2 and cis-C 2H 2F 2 with rms errors of less than 10 km mol -1. Theoretical calculations of the infrared intensities of the 1,1-C 2HDF 2 isotopomer indicate that the experimental determination of the CH symmetric stretching intensity of 1,1-C 2H 2F 2 is probably over-estimated owing to severe band overlap and/or Fermi resonance with the ν 2 + ν 3 combination band. © 2011 Elsevier B.V. All rights reserved.
dc.description1009
dc.description
dc.description49
dc.description54
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dc.languageen
dc.publisher
dc.relationJournal of Molecular Structure
dc.rightsfechado
dc.sourceScopus
dc.titleBasis Set Selection For The Calculation Of The Ir Fundamental Intensities For 1,1-c 2h 2f 2 And F 2co
dc.typeArtículos de revistas


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