Journal of Chemical Physics, Vol.105, No.10, 3938-3941, 1996
Calculation of the Rotational Raman-Spectrum of H-2 in Ice
Calculation of the relational Raman spectrum of H-2 in ice Ih is reported using previously developed nonadiabatic correlation function methods and accurate potentials. We explore the importance of the quantal treatment of the H-2 center-of-mass translational motion. Calculated rotational Raman linewidths quantitatively reproduce experimental results. Observed differences in trends in bandwidth for Liquid and solid phases are understood in terms of lime scale and strength of dynamical mixing of rotational states.