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Type: Artigo de periódico
Title: The infrared fundamental intensities and polar tensor of CF4
Author: de Oliveira, AE
Haiduke, RLA
Bruns, RE
Abstract: Atomic polar tensors of carbon tetrafluoride are calculated from experimental fundamental infrared intensities measured by several research groups. Quantum chemical calculations using a 6-311 + + G(3d, 3p) basis set at the Hartree-Fock, Moller-Plesset 2 and Density Functional Theory (B3LYP) levels are used to resolve the sign ambiguities of the dipole moment derivatives. The resulting carbon mean dipole moment derivative, (p) over bar(C) = 2.051 e, is in excellent agreement with values estimated by a MP2/6-311 + + G(3d, 3p) theoretical calculation, 2.040 e, and by an empirical electronegativity model. 2.016 e. The (p) over bar(C) value determined here is also in excellent agreement with the one obtained from the CF4 Is carbon ionization energy using a simple potential model, 2.059 e. Crawford's G intensity sum rule applied to the fundamental intensities of CH4, CH3F, CH2F2 and CHF3 results in a prediction of a 1249 km mol(-1) intensity sum for CF4 in good agreement with the experimental values of 1328 +/- 37.9, 1208.0 +/- 54.4 and 1194.8 +/- 7.4 km mol(-1) reported in the literature. (C) 2000 Elsevier Science B.V. All rights reserved.
Subject: infrared intensities
atomic polar tensors
G sum rule
simple potential model
Country: Inglaterra
Editor: Pergamon-elsevier Science Ltd
Citation: Spectrochimica Acta Part A-molecular And Biomolecular Spectroscopy. Pergamon-elsevier Science Ltd, v. 56, n. 7, n. 1329, n. 1335, 2000.
Rights: fechado
Identifier DOI: 10.1016/S1386-1425(99)00230-9
Date Issue: 2000
Appears in Collections:Unicamp - Artigos e Outros Documentos

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