Qtaim Charge-charge Flux-dipole Flux Models For The Fundamental Infrared Intensities Of Bf3 And Bcl3.

dc.creatorRichter, Wagner E
dc.creatorSilva, Arnaldo F
dc.creatorPitoli, Andrew C L
dc.creatorVazquez, Pedro A M
dc.creatorBruns, Roy E
dc.date2013-Dec
dc.date2015-11-27T13:32:04Z
dc.date2015-11-27T13:32:04Z
dc.date.accessioned2018-03-29T01:18:21Z
dc.date.available2018-03-29T01:18:21Z
dc.identifierSpectrochimica Acta. Part A, Molecular And Biomolecular Spectroscopy. v. 116, p. 136-42, 2013-Dec.
dc.identifier1873-3557
dc.identifier10.1016/j.saa.2013.07.005
dc.identifierhttp://www.ncbi.nlm.nih.gov/pubmed/23933549
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/200779
dc.identifier23933549
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1301012
dc.descriptionQuantum Theory of Atoms in Molecules Charge-Charge Flux-Dipole Flux (QTAIM/CCFDF) models have been determined for the BF3 and BCl3 molecules. Model parameters were obtained from MP2/6-31G(2d,2p) wave functions owing to their accurate estimations of the BF3 intensities and were found to be insensitive to changes in basis sets with polarization functions and to the level of electron correlation treatment, MP2, QCISD and DFT. The BF3 stretching intensity has a very dominant equilibrium charge contribution with small charge and dipole fluxes occurring in the opposite direction to the charge movement. Large equilibrium charge and small dynamic contributions are also characteristic of stretching vibrations in the ionic diatomic molecules, NaF, NaCl, LiF and LiCl. Furthermore the Laplacians of the electron density at the bond critical points of BF3 and these diatomics are all positive indicating electron depletion in their bonding regions relative to large electronic densities concentrated around their nuclei that is characteristic of ionic bonds. The MP2/6-31G(2d,2p) BCl3 stretching intensity can be accurately estimated by equilibrium charge movement since the charge and dipole fluxes almost exactly cancel one another. Both in-plane and out-of-plane BF3 and BCl3 bending deformations are described by equilibrium charge movements that are partially canceled by opposing dipole fluxes that measure the effect on the dipole moment change from electron densities polarized in the opposite direction. Charge fluxes are calculated to be small for the in-plane deformations and are zero by symmetry for the out-of-plane ones.
dc.description116
dc.description136-42
dc.languageeng
dc.relationSpectrochimica Acta. Part A, Molecular And Biomolecular Spectroscopy
dc.relationSpectrochim Acta A Mol Biomol Spectrosc
dc.rightsfechado
dc.rightsCopyright © 2013 Elsevier B.V. All rights reserved.
dc.sourcePubMed
dc.subjectBarium Compounds
dc.subjectChlorides
dc.subjectElectrons
dc.subjectFluorides
dc.subjectQuantum Theory
dc.subjectSpectrophotometry, Infrared
dc.subjectAtoms In Molecules
dc.subjectBf(3)
dc.subjectBond Character
dc.subjectInfrared Intensities
dc.subjectQtaim/ccfdf
dc.titleQtaim Charge-charge Flux-dipole Flux Models For The Fundamental Infrared Intensities Of Bf3 And Bcl3.
dc.typeArtículos de revistas


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