Dp. Chong et Av. Bree, CALCULATED INFRARED INTENSITIES FOR THE BENDING MODE IN SOME SMALL LINEAR-MOLECULES, Chemical physics letters, 210(4-6), 1993, pp. 443-447
Density functional theory was used to compute electric dipole moment d
erivatives along bending coordinates for the linear molecules HCN, DCN
, FCN, ClCN, CO2, OCS, CS2, N2O, C2H2, C2D2 and C2N2. The infrared int
ensities obtained in this way are in better agreement with experimenta
l values than provided by earlier calculations.