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Type: Artigo de periódico
Title: The infrared fundamental intensities and polar tensor of allene
Author: Haiduke, RLA
Hase, Y
Bruns, RE
Abstract: The polar tenser of allene was calculated from the infrared fundamental band intensities of C,H, and C,D,. The ambiguities in the signs of the dipole moment derivatives with respect to their normal coordinates were resolved by comparison of tenser elements with ab initio calculations at the B3LYP, MP2(FC) and CCD(FC) levels with a 6/311 + + G(3d,3p) basis set. The results are similar to those previously obtained by Koga and co-workers except for the choice of an average of two sign combinations fur the E symmetry elements. The values of the mean dipole moment derivatives for the sp and sp(2) carbon atoms obtained in this work, 0.032 and -0.133 e, respectively, are in good agreement with the CCD(FC)/6-311 + + G(3d,3p), 0.061 and - 0.128 e, and MP2(FC)/6-311 + + G(3d,3p), 0.072 and -0.153 c, theoretical results. The mean dipole moment derivatives are shown to be consistent with potential models relating Is electron ionization energies and atomic charges. (C) 2001 Elsevier Science B.V. All rights reserved.
Subject: infrared intensities
atomic polar tensors
principal component analysis
simple potential model
Country: Inglaterra
Editor: Pergamon-elsevier Science Ltd
Citation: Spectrochimica Acta Part A-molecular And Biomolecular Spectroscopy. Pergamon-elsevier Science Ltd, v. 57, n. 7, n. 1369, n. 1375, 2001.
Rights: fechado
Identifier DOI: 10.1016/S1386-1425(00)00474-1
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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