Dipole Moment Derivatives And Vibrational Intensities Of Bcl3

dc.creatorBruns R.E.
dc.creatorKuznesof P.M.
dc.date1970
dc.date2015-06-26T17:51:00Z
dc.date2015-11-26T14:23:42Z
dc.date2015-06-26T17:51:00Z
dc.date2015-11-26T14:23:42Z
dc.date.accessioned2018-03-28T21:25:45Z
dc.date.available2018-03-28T21:25:45Z
dc.identifier
dc.identifierThe Journal Of Chemical Physics. , v. , n. , p. 4362 - 4366, 1970.
dc.identifier219606
dc.identifier
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-36849113379&partnerID=40&md5=c9067ec31f2a8d4e337326bfb9cc5f0b
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/96543
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/96543
dc.identifier2-s2.0-36849113379
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1245195
dc.descriptionThe CNDO approximate molecular wavefunctions for BCl3 have been applied to the calculation of the derivatives of the dipole moment with respect to the symmetry coordinates. New experimental derivatives calculated from previously published intensity data are presented. The set of experimental derivatives with respect to internal coordinates definitely preferred by these calculations is that with all signs negative. Inclusion of the d Orbitals of chlorine in the atomic orbital basis set markedly influences the magnitudes of the derivatives as well as improves the agreement with the experimental in-plane and out-of-plane bending derivatives. The pd polarization terms appear to play an important role. Our results for BCl3 are compared with those previously obtained for BF3.
dc.description
dc.description
dc.description4362
dc.description4366
dc.languageen
dc.publisher
dc.relationThe Journal of Chemical Physics
dc.rightsaberto
dc.sourceScopus
dc.titleDipole Moment Derivatives And Vibrational Intensities Of Bcl3
dc.typeArtículos de revistas


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