Theory of phase transitions in solid methanes. IX. The infrared absorption of methane in rare gas matrices

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Abstract
Theoretical studies are carried out on the rotational motion of a methane molecule embedded in rare gas matrices (Ar, Kr, and Xe). The crystalline fields predicted by H. Yasuda [Prog. Theor. Phys. 45, 1361 (1971)] are employed, which are derived under the assumption of additivity of the empirically chosen pairwise potentials between atoms composing the interacting molecules. The hindered rotation in the fields is solved in the subspace with J≤10, J being the rotational quantum number of the free methane molecule. Then the vibration‐rotation states are worked out for threefold degenerate ν3 and ν4 modes. The Coriolis coupling is taken into full account. In order to find the infrared absorption spectra of these modes, the selection rules are derived and the intensity calculations are carried out. Satisfactory agreement is obtained between theory and experiment.

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