The infrared fundamental intensities and polar tensor of allene

The polar tensor of allene was calculated from the infrared fundamental band intensities of C 3H 4 and C 3D 4. The ambiguities in the signs of the dipole moment derivatives with respect to their normal coordinates were resolved by comparison of tensor elements with ab initio calculations at the B3LY...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2001-06, Vol.57 (7), p.1369-1375
Main Authors: Haiduke, R.L.A, Hase, Y, Bruns, R.E
Format: Article
Language:English
Subjects:
Alkadienes - chemistry
Allene
Atomic polar tensors
Infrared intensities
Models, Molecular
Principal component analysis
Simple potential model
Spectrophotometry, Infrared
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Summary:The polar tensor of allene was calculated from the infrared fundamental band intensities of C 3H 4 and C 3D 4. The ambiguities in the signs of the dipole moment derivatives with respect to their normal coordinates were resolved by comparison of tensor 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 for 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 e, theoretical results. The mean dipole moment derivatives are shown to be consistent with potential models relating 1s electron ionization energies and atomic charges.
ISSN:1386-1425
DOI:10.1016/S1386-1425(00)00474-1