Structure and Nonlinear Spectra of the Basal Face of Hexagonal Ice: A Molecular Dynamics Study.

ABSTRACT: Structure and nonlinear spectra of the basal surface of ice Ih were investigated by molecular dynamics simulations. At a temperature significantly lower than the melting temperature Tm, the ice structure at the interface is only weakly perturbed by the presence of surface. The computed nonlinear spectrum of the interface well agrees with the experimental data and the results of the calculations provide the molecular-level interpretation of spectral features. In particular, the ice surface specific positive peaks in the Im[χ(2)] spectrum at ∼3180 cm^-1 and at ∼3420 cm^-1 were found to result from the low- and high-frequency vibrational modes of quadruply H-bonded surface molecules, respectively. The spectrum of the crystalline ice interface is significantly affected by i

SUBMITTER: Smirnov KS 

PROVIDER: S-EPMC12430504 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature