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Calculated infrared intensities for the bending mode in some small linear molecules

✍ Scribed by Delano P. Chong; Alan V. Bree

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 490 KB
Volume: 210
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)87051-4

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✦ Synopsis

Density functional theory was used to compute electric dipole moment derivatives along bending coordinates for the linear molecules HCN, DCN, FCN, CICN, COx, OCS, C&, N20, C2H2, CzDl and C2N2. The infrared intensities obtained in this way are in better agreement with experimental values than provided by earlier calculations.

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