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An improved analysis of the OH stretching spectrum of amorphous solid water

1983; American Institute of Physics; Volume: 78; Issue: 8 Linguagem: Inglês

10.1063/1.445417

1520-9032

Glen Nielson, Stuart A. Rice,

Material Dynamics and Properties

We report a calculation of the OH stretching region of the infrared and Raman spectra of amorphous solid water. The configuration space distribution of water molecules employed as a realization of the amorphous solid is a modified scaled version of the Henderson model of amorphous Ge. The molecular dynamics includes, in addition to interaction between OH oscillators, local variation of hydrogen bending strength, anharmonicity of the OH stretching motion, and Fermi resonance between the overtone of the HOH bending motion and the OH stretching motion. A comparison with available experimental data is made and is used to analyze some of the shortcomings of the configuration space model and the dynamical analysis.