CALCULATED INFRARED INTENSITIES FOR THE BENDING MODE IN SOME SMALL LINEAR-MOLECULES

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.