QTAIM charge-charge flux-dipole flux models for the infrared fundamental intensities of the fluorochloromethanes

dc.creatorda Silva, JV
dc.creatorHaiduke, RLA
dc.creatorBruns, RE
dc.date2006
dc.dateAPR 13
dc.date2014-11-18T00:14:35Z
dc.date2015-11-26T16:48:02Z
dc.date2014-11-18T00:14:35Z
dc.date2015-11-26T16:48:02Z
dc.date.accessioned2018-03-28T23:34:22Z
dc.date.available2018-03-28T23:34:22Z
dc.identifierJournal Of Physical Chemistry A. Amer Chemical Soc, v. 110, n. 14, n. 4839, n. 4845, 2006.
dc.identifier1089-5639
dc.identifierWOS:000236773100028
dc.identifier10.1021/jp060553h
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/58525
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/58525
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/58525
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1275012
dc.descriptionThe molecular dipole moments, their derivatives, and the fundamental IR intensities of the fluoro-, chloro-, and fluorochlorornethanes are determined from QTAIM atomic charges and dipoles and their fluxes at the MP2/6-311++G(3d,3p) level. Root-mean-square (rms) errors of 0.01 D and 5.6 km mol(-1) are found for the dipole moments and fundamental IR intensities calculated using QTAIM parameters when compared with those obtained directly from the MP2/6-311++(3d,3p) calculations and 0.04 D and 23.1 km mol-1 when compared with the experimental values. Charge, charge flux, and dipole flux contributions are calculated for all the normal vibrations of these molecules. A large negative correlation coefficient of -0.92 is calculated between the charge flux and dipole flux contributions and indicates that electron transfer from one side of the molecule to the other during vibrations is accompanied by relaxation with electron density polarization in the opposite direction. The CF, CCl, and CH stretching normal modes of these molecules are shown to have characteristic sets of charge, charge flux, and dipole flux contributions. Although the FCF and ClCCI deformation normal modes can also be discriminated from one another based on the sizes and signs of these contributions, some HCH deformations have contributions that are similar to those for some of the CICCI deformations.
dc.description110
dc.description14
dc.description4839
dc.description4845
dc.languageen
dc.publisherAmer Chemical Soc
dc.publisherWashington
dc.publisherEUA
dc.relationJournal Of Physical Chemistry A
dc.relationJ. Phys. Chem. A
dc.rightsfechado
dc.sourceWeb of Science
dc.subjectMoment Derivatives
dc.subjectAbsorption Intensities
dc.subjectRed Intensities
dc.subjectVibrational Intensities
dc.subjectBand Intensities
dc.subjectAtomic Charges
dc.subjectPolar Tensors
dc.subjectMolecules
dc.subjectMethane
dc.subjectDecomposition
dc.titleQTAIM charge-charge flux-dipole flux models for the infrared fundamental intensities of the fluorochloromethanes
dc.typeArtículos de revistas


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