Hydrogen-bond rearrangement and Raman spectral responses of glycerol-water clusters under continuum dielectric environments: A DFT and IRI analysis.
The structural and vibrational responses of glycerol-water clusters are closely associated with their local hydrogen-bonding environments. In this work, glycerol-water clusters with 1:1, 1:2, and 1:3 cluster compositions were investigated using density functional theory at the B3LYP/6-311 + G(d,p) level combined with t...