Abstract
Molecular dynamics simulations of clathrate hydrate have been performed to investigate the dynamic behavior of C0_2 and CH_4 molecules in the cage. Taking advantage of the KKY potential model used in the present simulations, we obtained the intramolecular vibrational spectra from the Fourier transform of the velocity autocorrelation function. We found the spectral difference between intramolecular vibrations for C0_2 and CH_4 molecules in the large cage and those in the small cage. We discuss these spectral difference compared with the experimental results.
