Calculation of Infrared Intensities by the CNDO Method

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Abstract
The CNDO method, an approximate self-consistent molecular-orbital theory, has been applied to the calculation of dipole-moment derivatives Mj=(∂μ/∂Sj), where μ is the molecular dipole moment and Sj an appropriate symmetry coordinate. The theory is reasonably successful in calculating both the magnitudes and the signs of Mj for molecules composed of first-row elements and/or hydrogen. The calculations can be understood on the basis of familiar ideas about the changes in atomic hydridization on the bending or stretching of bonds.