Calculated infrared intensities for the bending mode in some small linear molecules |
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| Authors: | Delano P. Chong Alan V. Bree |
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| Affiliation: | Department of Chemistry, 2036 Main Mall, University of British Columbia, Vancouver, British Columbia, Canada V6T 1Z1 |
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| Abstract: | Density functional theory was used to compute electric dipole moment derivatives along bending coordinates for the linear molecules HCN, DCN, FCN, ClCN, CO2, OCS, CS2, N2O, C2H2, C2D2 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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