Calculation of the Infrared Absorption Spectra of the ν3 and ν4 Modes of CD4 in Kr and Xe Matrices

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Abstract
Theoretical study is carried out on the rotational motion of deuterated methane embedded in raregas matrices (Kr and Xe), employing the crystalline fields predicted by Yasuda [Progr. Theoret. Phys. 45, 1361 (1971)]. The hindered rotation in the fields is solved in the subspace with J≤ 10, where J is the rotational quantum number. Then the vibration-rotation states are worked out for the threefold degenerate ν3 and ν4 modes, the Coriolis coupling being taken into account. The spacings and relative intensities of the infrared absorption spectra are calculated for CD4 in Kr and Xe matrices and the results are compared with the spectra of the ν3 and ν4 modes in Kr. Good agreement is obtained between theory and experiment.