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Accurate Calculations of OH-stretching Intensities with a Reduced Dimensional Local Mode Model Including Eckart Axis Embedding.

Absolute OH- and OD-stretching transition intensities have been calculated for a series of alcohols (methanol, ethanol, 2-propanol, 1-propanol and tert -butanol) with a 1D and 3D local mode model. We compare the calculated intensities for the ∆vOH = 1 - 5 and ∆vOD = 1 - 3 transitions with experimental values. Potential energy and dipole moment surfaces are calculated at the CCSD(T)-F12a/VDZ-F12 level of theory. The 1D local mode model includes only the OH(D)-stretching mode, whereas the 3D local mode model also includes the CO-stretching and COH(D)-bending modes. We analyse the effect on vibrational intensities of using either a molecule-fixed Eckart frame or a space-fixed Cartesian frame. We find that both Eckart embedding and inclusion of the CO-stretching and COH(D)-bending modes in the local mode model is important for the OH/OD-stretching fundamental transition intensities, but has minor effect on overtone intensities. The 3D reduced dimensional local model, when combined with coupled cluster surfaces, accurately predicts OH/OD-stretching transition intensities and wavenumbers, for all alcohols included in this work.