Vibrational Raman optical activity calculations using London atomic orbitals

Abstract

Ab initio calculations of Raman differential intensities are presented at the self-consistent field (SCF) level of theory. The electric dipole–electric dipole, electric dipole–magnetic dipole and electric dipole–electric quadrupole polarizability tensors are calculated at the frequency 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 approximation for CFHDT and methyloxirane.