Computer simulation of the absorption of CO2 molecules by water cluster: 3. Dynamic and dielectric properties

摘要

Autocorrelation functions of translational and angular velocities of H2O and CO2 molecules in (CO2)(i)(H2O)(10) clusters that are generated by the molecular dynamics method, as well as their frequency spectra, are calculated. Self-diffusion coefficients of molecules in clusters are determined. The IR spectra thus obtained and frequency-dependent dielectric permittivity of the clusters indicate the enhancement of absorption of Earth' thermal radiation by these aggregates with an increase in the number of CO2 molecules in the aggregates. Dielectric losses also increase with the i number.