ABINITIO VIBRATIONAL RAMAN AND RAMAN OPTICAL-ACTIVITY SPECTRA

Ab initio methods for vibrational Raman optical activity (VROA) spectral predictions are presented. Further developments that are desired for routine VROA predictions are pointed out. To assess the ab initio predictive capabilities, both Raman and VROA are considered. For evaluation of Raman predictions, calculations on H2, D2, HF, F2, CO, CO2, CH4, CH3D, CH2D2, CHD3, CD4, H2O2, D2O2, oxirane, thiirane, and methylthiirane are compared with the corresponding experimental observations. The VROA predictions for H2O2, D2O2, and trans-2,3-dideuteriothiirane are compared, wherever appropriate, with the simple two-group model predictions. © 1990 American Chemical Society.