Vibrational optical activity calculations using infrared and Raman atomic polar tensors

Expressions for vibrational circular dichroism (VCD) and Raman optical activity are formulated using infrared and analogous Raman atomic polar tensors. Calculations using finite electric field perturbation with CNDO wave functions are presented for the VCD of CH-stretching vibrations in L-alanine and (+)-(3R)-methylcyclohexanone. These compare favorably with experiments and previous models.