VIBRATIONAL RAMAN OPTICAL-ACTIVITY CALCULATIONS USING LONDON ATOMIC ORBITALS

Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipo le-electric dipole, electric dipole-magnetic dipole and electric dipol e-electric quadrupole polarizability tensors are calculated at the fre quency of the incident light, using SCF linear response theory. London atomic orbitals are employed, imposing gauge origin invariance on the calculations. Calculations have been carried out in the harmonic appr oximation for CFHDT and methyloxirane.