Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy
Inferring molecular orientations from vibrational sum frequency generation (SFG) spectra is
challenging in polarization combinations that result in low signal intensities, or when the
local point group symmetry approximation fails. While combining experiments with density
functional theory (DFT) could overcome this problem, the scope of the combined method has
yet to be established. Here, we assess its feasibility of determining the distributions of
molecular orientations for one monobasic ester, two epoxides and three alcohols at the …
challenging in polarization combinations that result in low signal intensities, or when the
local point group symmetry approximation fails. While combining experiments with density
functional theory (DFT) could overcome this problem, the scope of the combined method has
yet to be established. Here, we assess its feasibility of determining the distributions of
molecular orientations for one monobasic ester, two epoxides and three alcohols at the …
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