Investigating the Anharmonicity of Lattice Vibrations in Water-Containing Molecular Crystals through the Terahertz Spectroscopy of l-Serine Monohydrate
Citations Over TimeTop 10% of 2010 papers
Abstract
The influence of cocrystallized H(2)O molecules on the terahertz (THz) spectra and corresponding computational treatment of hydrated molecular crystals was investigated in the study of protonated and deuterium-substituted l-serine.H(2)O. The THz spectra of both solids have been measured in the range of 10 to 90 cm(-1), with simulations of the crystalline structure and THz vibrational modes performed using solid-state density functional theory. Significant and systematic overestimations of the predicted vibrational frequencies were observed in all calculations. Evidence provided by the comparison of the experimental and calculated vibrational frequencies for both the protonated and deuterated l-serine.H(2)O solids indicates the presence of significant anharmonicity in the observed lattice vibrations. The results suggest that vibrational anharmonicity may play a much larger role in the interpretation of the THz spectra of hydrates in contrast to their corresponding anhydrous forms.
Related Papers
- → Exploring the effect of anharmonicity of molecular vibrations on thermodynamic properties(2006)125 cited
- → On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction(2019)35 cited
- → Frequency-Selective Anharmonic Mode Analysis of Thermally Excited Vibrations in Proteins(2023)7 cited
- → Anharmonic properties of vibrational excitations in amorphous solids(2020)16 cited
- → Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(100)-2×1 surface(2007)28 cited