ABINITIO CALCULATION OF THE RAMAN INTENSITY OF THE N2 MOLECULE

The dynamic polarizability tensor of N2 has been calculated as a function of the internuclear distance by the time-dependent Hartree-Fock method. From these data we obtain the Raman scattering intensity and the depolarization ratio. Good agreement is obtained with measured Raman intensities. The rotation-vibrational Raman spectrum is calculated from a numerical solution of the Schrödinger equation for the nuclear motion, which includes the centrifugal distortion potential. We have also examined the validity of expressing the measured Raman intensities in terms of derivatives of the invariants of the polarizability tensor. © 1979 American Institute of Physics.