ChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes

dc.creatorGomes, TCF
dc.creatorda Silva, JV
dc.creatorVidal, LN
dc.creatorVazquez, PAM
dc.creatorBruns, RE
dc.date2008
dc.dateOCT
dc.date2014-11-18T13:18:14Z
dc.date2015-11-26T17:50:32Z
dc.date2014-11-18T13:18:14Z
dc.date2015-11-26T17:50:32Z
dc.date.accessioned2018-03-29T00:33:46Z
dc.date.available2018-03-29T00:33:46Z
dc.identifierTheoretical Chemistry Accounts. Springer, v. 121, n. 41732, n. 173, n. 179, 2008.
dc.identifier1432-881X
dc.identifierWOS:000259821600007
dc.identifier10.1007/s00214-008-0461-4
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/62959
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/62959
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/62959
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1289706
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionChelpG atomic charges and dipoles and the charge-charge flux-dipole flux (CCFDF) model have been used to quantitatively estimate the fundamental infrared intensities of the fluorochloromethanes. Since the ChelpG calculational procedure includes the constraint that the atomic charges and dipoles reproduce the equilibrium dipole moments the model results in accurate intensity values that have a root mean square error of 0.7 km mol(-1) compared to those determined directly from the MP2/6-311G++(3d,3p) electronic density and 23.1 km mol(-1) relative to the experimental intensities. Although these ChelpG results for total dipole moment derivatives are almost the same as those obtained previously using QTAIM (Quantum Theory of Atoms in Molecules) atomic charges and dipoles in the CCFDF model, their charge, charge flux and dipole flux contributions are completely different. Whereas the contributions calculated using the QTAIM parameters have values following expectations based on electronegativity concepts this is not true for those obtained from the ChelpG parameters. Mean dipole moment derivatives determined from experimental fundamental infrared intensities are compared with the ChelpG and QTAIM atomic charges. Furthermore, Generalized Atomic Polar Tensor Charges (GAPT) are found to need correction for their dynamic contributions if they are to be used as static atomic charges.
dc.description121
dc.description41732
dc.description173
dc.description179
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.descriptionFAPESP [06/53260-6]
dc.languageen
dc.publisherSpringer
dc.publisherNew York
dc.publisherEUA
dc.relationTheoretical Chemistry Accounts
dc.relationTheor. Chem. Acc.
dc.rightsfechado
dc.rightshttp://www.springer.com/open+access/authors+rights?SGWID=0-176704-12-683201-0
dc.sourceWeb of Science
dc.subjectinfrared intensities
dc.subjectdipole moment derivatives
dc.subjectatomic charges
dc.subjectChelpG
dc.subjectQTAIM
dc.subjectLinear-response Theory
dc.subjectFlux Models
dc.subjectElectrostatic Potentials
dc.subjectMoment Derivatives
dc.subjectMolecules
dc.subjectDensity
dc.titleChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes
dc.typeArtículos de revistas


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